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PUBCHEM-ZINC00569512

 MMsINC code: MMs02705950
Type: Neutral
Formula: C12H15N5O2
SMILES:   O(CC(=O)Nc1nnnn1CCC)c1ccccc1
InChI:   InChI=1/C12H15N5O2/c1-2-8-17-12(14-15-16-17)13-11(18)9-19-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.285 g/mol  logS: -2.407  SlogP: 1.367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206721  Sterimol/B1: 2.08744  Sterimol/B2: 2.4124  Sterimol/B3: 3.04103
  Sterimol/B4: 7.37795  Sterimol/L: 15.8129 
 
 Surface and Volume Properties
  Accessible surface: 514.332  Positive charged surface: 290.642  Negative charged surface: 188.791  Volume: 245.25
  Hydrophobic surface: 388.991  Hydrophilic surface: 125.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.