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NCID-ZINC04715442

 MMsINC code: MMs02396499
Type: Ionized
Formula: C17H17N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)N(C=NC2=O)Cc1ccccc1
InChI:   InChI=1/C17H17N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-15-12(21)16(25)19-8-20(15)6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-23H,6-7H2/q-1/t11-,13+,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.346 g/mol  logS: -2.34816  SlogP: 0.4834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929433  Sterimol/B1: 2.97477  Sterimol/B2: 3.95607  Sterimol/B3: 4.54919
  Sterimol/B4: 6.06848  Sterimol/L: 16.2559 
 
 Surface and Volume Properties
  Accessible surface: 566.133  Positive charged surface: 337.882  Negative charged surface: 228.25  Volume: 313.625
  Hydrophobic surface: 332.151  Hydrophilic surface: 233.982
 
 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:


MMs02396498
NCID-ZINC04715442