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ACROSORGANICS-ZINC01576805

 MMsINC code: MMs00009369
Type: Neutral
Formula: C4H6N4O
SMILES:   O=C(N)c1c[nH]nc1N
InChI:   InChI=1/C4H6N4O/c5-3-2(4(6)9)1-7-8-3/h1H,(H2,6,9)(H3,5,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.36484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.119 g/mol  logS: -0.10518  SlogP: -0.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.6528e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09799  Sterimol/B3: 2.66842
  Sterimol/B4: 5.23253  Sterimol/L: 8.59708 
 
 Surface and Volume Properties
  Accessible surface: 278.865  Positive charged surface: 176.223  Negative charged surface: 102.642  Volume: 109.5
  Hydrophobic surface: 19.3893  Hydrophilic surface: 259.4757
 
 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.