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PUBCHEM-ZINC00417403

 MMsINC code: MMs02679752
Type: Neutral
Formula: C12H15N3O2
SMILES:   O(C(=O)CNc1n2c(nc1C)C=CC=C2)CC
InChI:   InChI=1/C12H15N3O2/c1-3-17-11(16)8-13-12-9(2)14-10-6-4-5-7-15(10)12/h4-7,13H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -1.77221  SlogP: 1.66402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0207511  Sterimol/B1: 2.52383  Sterimol/B2: 2.56161  Sterimol/B3: 4.35287
  Sterimol/B4: 6.00513  Sterimol/L: 14.662 
 
 Surface and Volume Properties
  Accessible surface: 470.662  Positive charged surface: 298.84  Negative charged surface: 171.821  Volume: 226.375
  Hydrophobic surface: 371.345  Hydrophilic surface: 99.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.