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NCID-ZINC05606065

 MMsINC code: MMs02479677
Type: Ionized
Formula: C13H17N4O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)CCC
InChI:   InChI=1/C13H17N4O4/c1-2-3-7-9-12(15-5-14-7)17(6-16-9)13-11(20)10(19)8(4-18)21-13/h5-6,8,10-11,13,18-19H,2-4H2,1H3/q-1/t8-,10+,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -2.03244  SlogP: -0.07603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822031  Sterimol/B1: 2.50921  Sterimol/B2: 3.80465  Sterimol/B3: 4.35709
  Sterimol/B4: 6.23561  Sterimol/L: 15.8352 
 
 Surface and Volume Properties
  Accessible surface: 519.827  Positive charged surface: 370.491  Negative charged surface: 149.336  Volume: 263.125
  Hydrophobic surface: 310.612  Hydrophilic surface: 209.215
 
 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:


MMs02479676
NCID-ZINC05606065