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PUBCHEM-ZINC05426429

 MMsINC code: MMs03267077
Type: Neutral
Formula: C6H10N4O2
SMILES:   OC(=O)C1NC2N=C(NC1C2)N
InChI:   InChI=1/C6H10N4O2/c7-6-8-2-1-3(10-6)9-4(2)5(11)12/h2-4,9H,1H2,(H,11,12)(H3,7,8,10)/t2-,3+,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-15.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: 0.05195  SlogP: -1.9545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223392  Sterimol/B1: 2.22293  Sterimol/B2: 3.12496  Sterimol/B3: 4.33584
  Sterimol/B4: 4.55005  Sterimol/L: 10.5534 
 
 Surface and Volume Properties
  Accessible surface: 337.35  Positive charged surface: 247.879  Negative charged surface: 89.4717  Volume: 146.375
  Hydrophobic surface: 97.0509  Hydrophilic surface: 240.2991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03267078
PUBCHEM-ZINC05426429