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PUBCHEM-ZINC05963371

 MMsINC code: MMs03463760
Type: Ionized
Formula: C10H10N5O2-
SMILES:   O=C([O-])c1nc2c(nc(nc2C(C)C)N)nc1
InChI:   InChI=1/C10H11N5O2/c1-4(2)6-7-8(15-10(11)14-6)12-3-5(13-7)9(16)17/h3-4H,1-2H3,(H,16,17)(H2,11,12,14,15)/p-1

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Potential Energy
Epot(MMFF94)=41.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.223 g/mol  logS: -2.24632  SlogP: -0.5111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11435  Sterimol/B1: 2.37728  Sterimol/B2: 2.58823  Sterimol/B3: 4.91723
  Sterimol/B4: 7.20894  Sterimol/L: 11.5062 
 
 Surface and Volume Properties
  Accessible surface: 431.151  Positive charged surface: 278.434  Negative charged surface: 152.717  Volume: 201.75
  Hydrophobic surface: 162.406  Hydrophilic surface: 268.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03463759
PUBCHEM-ZINC05963371