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ACROSORGANICS-ZINC03861263

 MMsINC code: MMs00015799
Type: Neutral
Formula: C4H6N4O
SMILES:   O=C(N)c1[nH]cnc1N
InChI:   InChI=1/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.119 g/mol  logS: -0.42628  SlogP: -0.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.83272e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09821  Sterimol/B3: 2.5005
  Sterimol/B4: 5.51493  Sterimol/L: 8.49783 
 
 Surface and Volume Properties
  Accessible surface: 277.365  Positive charged surface: 202.582  Negative charged surface: 74.7827  Volume: 109.75
  Hydrophobic surface: 60.4812  Hydrophilic surface: 216.8838
 
 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.