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NCID-ZINC01733918

 MMsINC code: MMs02356284
Type: Neutral
Formula: C7H12N4O3
SMILES:   O=C1NC(=O)NC(=O)C1(N)CN(C)C
InChI:   InChI=1/C7H12N4O3/c1-11(2)3-7(8)4(12)9-6(14)10-5(7)13/h3,8H2,1-2H3,(H2,9,10,12,13,14)

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Potential Energy
Epot(MMFF94)=50.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: -0.11704  SlogP: -2.3885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211231  Sterimol/B1: 2.83157  Sterimol/B2: 2.85191  Sterimol/B3: 3.97773
  Sterimol/B4: 4.42947  Sterimol/L: 10.9519 
 
 Surface and Volume Properties
  Accessible surface: 363.508  Positive charged surface: 267.625  Negative charged surface: 95.8828  Volume: 172.375
  Hydrophobic surface: 150.585  Hydrophilic surface: 212.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02356285
NCID-ZINC01733918