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PUBCHEM-ZINC06760988

 MMsINC code: MMs03854267
Type: Neutral
Formula: C6H12N4O2
SMILES:   OC(=O)C(N)C1NC(=NCC1)N
InChI:   InChI=1/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=-3.24746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.188 g/mol  logS: 0.1571  SlogP: -1.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251488  Sterimol/B1: 2.43543  Sterimol/B2: 3.29423  Sterimol/B3: 3.63377
  Sterimol/B4: 5.87903  Sterimol/L: 9.47523 
 
 Surface and Volume Properties
  Accessible surface: 348.284  Positive charged surface: 259.029  Negative charged surface: 89.2547  Volume: 154.125
  Hydrophobic surface: 113.346  Hydrophilic surface: 234.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.