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NIH-ZINC00505591

 MMsINC code: MMs02521880
Type: Neutral
Formula: C10H13N5O
SMILES:   O1CCN(CC1)\C=N\c1n(ncc1C#N)C
InChI:   InChI=1/C10H13N5O/c1-14-10(9(6-11)7-13-14)12-8-15-2-4-16-5-3-15/h7-8H,2-5H2,1H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -0.75575  SlogP: 0.642984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144475  Sterimol/B1: 1.98447  Sterimol/B2: 3.64884  Sterimol/B3: 3.876
  Sterimol/B4: 7.8552  Sterimol/L: 12.1242 
 
 Surface and Volume Properties
  Accessible surface: 446.079  Positive charged surface: 357.169  Negative charged surface: 88.9105  Volume: 214.375
  Hydrophobic surface: 317.264  Hydrophilic surface: 128.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.