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PUBCHEM-ZINC06342932

 MMsINC code: MMs03677081
Type: Neutral
Formula: C14H15N5O
SMILES:   O=C(N1CCN(CC1)c1ncccn1)c1ccncc1
InChI:   InChI=1/C14H15N5O/c20-13(12-2-6-15-7-3-12)18-8-10-19(11-9-18)14-16-4-1-5-17-14/h1-7H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -1.54207  SlogP: 0.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807621  Sterimol/B1: 3.17607  Sterimol/B2: 3.28993  Sterimol/B3: 3.9455
  Sterimol/B4: 5.52144  Sterimol/L: 15.0855 
 
 Surface and Volume Properties
  Accessible surface: 493.39  Positive charged surface: 392.262  Negative charged surface: 101.128  Volume: 255
  Hydrophobic surface: 409.911  Hydrophilic surface: 83.479
 
 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.