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PUBCHEM-ZINC01031335

 MMsINC code: MMs02760207
Type: Neutral
Formula: C14H15N5O
SMILES:   O=C(N1CCN(CC1)c1ncccn1)c1cccnc1
InChI:   InChI=1/C14H15N5O/c20-13(12-3-1-4-15-11-12)18-7-9-19(10-8-18)14-16-5-2-6-17-14/h1-6,11H,7-10H2

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Potential Energy
Epot(MMFF94)=107.206 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: 0.0938114  Sterimol/B1: 2.39887  Sterimol/B2: 3.42582  Sterimol/B3: 4.98451
  Sterimol/B4: 5.30902  Sterimol/L: 15.0215 
 
 Surface and Volume Properties
  Accessible surface: 485.805  Positive charged surface: 375.821  Negative charged surface: 109.985  Volume: 254.25
  Hydrophobic surface: 402.78  Hydrophilic surface: 83.025
 
 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.