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PUBCHEM-ZINC06140686

 MMsINC code: MMs03561739
Type: Neutral
Formula: C8H12N4O2
SMILES:   O1CCCC1CNC(=O)c1[nH]ncn1
InChI:   InChI=1/C8H12N4O2/c13-8(7-10-5-11-12-7)9-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,9,13)(H,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=26.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.21 g/mol  logS: -0.65635  SlogP: -0.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402481  Sterimol/B1: 2.44463  Sterimol/B2: 2.70569  Sterimol/B3: 3.09029
  Sterimol/B4: 5.21463  Sterimol/L: 13.5138 
 
 Surface and Volume Properties
  Accessible surface: 400.496  Positive charged surface: 305.988  Negative charged surface: 94.5084  Volume: 180
  Hydrophobic surface: 231.934  Hydrophilic surface: 168.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.