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NCID-ZINC01605254

 MMsINC code: MMs02257514
Type: Neutral
Formula: C6H7N3O
SMILES:   O=C(N)c1nc(N)ccc1
InChI:   InChI=1/C6H7N3O/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.142 g/mol  logS: -0.56392  SlogP: -0.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.29396e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 2.46201
  Sterimol/B4: 5.72488  Sterimol/L: 9.57437 
 
 Surface and Volume Properties
  Accessible surface: 302.934  Positive charged surface: 191.132  Negative charged surface: 111.802  Volume: 127.25
  Hydrophobic surface: 110.692  Hydrophilic surface: 192.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.