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PUBCHEM-ZINC00513099

 MMsINC code: MMs02696796
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1c2c(nc1NC1CCCC1)cccc2
InChI:   InChI=1/C12H15N3/c1-2-6-9(5-1)13-12-14-10-7-3-4-8-11(10)15-12/h3-4,7-9H,1-2,5-6H2,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -3.1587  SlogP: 2.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630512  Sterimol/B1: 3.00306  Sterimol/B2: 3.36481  Sterimol/B3: 3.56634
  Sterimol/B4: 4.76621  Sterimol/L: 13.9438 
 
 Surface and Volume Properties
  Accessible surface: 433.754  Positive charged surface: 288.005  Negative charged surface: 145.749  Volume: 208
  Hydrophobic surface: 364.04  Hydrophilic surface: 69.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.