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PUBCHEM-ZINC06294063

 MMsINC code: MMs03661711
Type: Neutral
Formula: C8H11N5O2
SMILES:   O=C1NC2=C(NC1(C)C)NC(=NC2=O)N
InChI:   InChI=1/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.209 g/mol  logS: -1.77689  SlogP: -1.902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113432  Sterimol/B1: 2.55231  Sterimol/B2: 2.56144  Sterimol/B3: 4.23411
  Sterimol/B4: 5.54094  Sterimol/L: 11.6995 
 
 Surface and Volume Properties
  Accessible surface: 382.894  Positive charged surface: 252.918  Negative charged surface: 129.976  Volume: 180.875
  Hydrophobic surface: 97.6872  Hydrophilic surface: 285.2068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.