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PUBCHEM-ZINC05314635

 MMsINC code: MMs03237793
Type: Ionized
Formula: C19H22N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N(C(C)C)c3ccccc3)c2nc1
InChI:   InChI=1/C19H22N5O4/c1-11(2)24(12-6-4-3-5-7-12)18-14-17(20-9-21-18)23(10-22-14)19-16(27)15(26)13(8-25)28-19/h3-7,9-11,13,15-16,19,25-26H,8H2,1-2H3/q-1/t13-,15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -3.71901  SlogP: 1.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799974  Sterimol/B1: 2.49582  Sterimol/B2: 3.35539  Sterimol/B3: 4.76282
  Sterimol/B4: 8.54619  Sterimol/L: 15.1023 
 
 Surface and Volume Properties
  Accessible surface: 619.475  Positive charged surface: 414.006  Negative charged surface: 205.469  Volume: 357.75
  Hydrophobic surface: 416.732  Hydrophilic surface: 202.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03237792
PUBCHEM-ZINC05314635