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PUBCHEM-ZINC00004260

 MMsINC code: MMs02625802
Type: Neutral
Formula: C14H15N5O
SMILES:   O=C1NN=C(C(C1)C)c1cc2ncnc(NC)c2cc1
InChI:   InChI=1/C14H15N5O/c1-8-5-12(20)18-19-13(8)9-3-4-10-11(6-9)16-7-17-14(10)15-2/h3-4,6-8H,5H2,1-2H3,(H,18,20)(H,15,16,17)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.04076  SlogP: 1.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491186  Sterimol/B1: 2.27926  Sterimol/B2: 2.29547  Sterimol/B3: 3.95837
  Sterimol/B4: 6.41438  Sterimol/L: 15.5141 
 
 Surface and Volume Properties
  Accessible surface: 486.92  Positive charged surface: 344.722  Negative charged surface: 136.24  Volume: 252.25
  Hydrophobic surface: 279.876  Hydrophilic surface: 207.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.