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PUBCHEM-ZINC03869343

 MMsINC code: MMs03078481
Type: Neutral
Formula: C5H6N4O3
SMILES:   OC(=O)c1[nH]cnc1NC(=O)N
InChI:   InChI=1/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)

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Potential Energy
Epot(MMFF94)=-29.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -0.57198  SlogP: -0.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.80199e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09838  Sterimol/B3: 2.51186
  Sterimol/B4: 6.18594  Sterimol/L: 10.4702 
 
 Surface and Volume Properties
  Accessible surface: 327.381  Positive charged surface: 228.47  Negative charged surface: 98.9112  Volume: 133.75
  Hydrophobic surface: 60.2526  Hydrophilic surface: 267.1284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03078482
PUBCHEM-ZINC03869343