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VITASM-ZINC03136748

 MMsINC code: MMs03951865
Type: Neutral
Formula: C12H14N4O
SMILES:   O=C(Nc1ccccc1)NCCc1nc[nH]c1
InChI:   InChI=1/C12H14N4O/c17-12(16-10-4-2-1-3-5-10)14-7-6-11-8-13-9-15-11/h1-5,8-9H,6-7H2,(H,13,15)(H2,14,16,17)

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Potential Energy
Epot(MMFF94)=21.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.0147  SlogP: 1.77387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201003  Sterimol/B1: 2.34573  Sterimol/B2: 3.3337  Sterimol/B3: 3.37332
  Sterimol/B4: 4.50908  Sterimol/L: 16.3214 
 
 Surface and Volume Properties
  Accessible surface: 475.898  Positive charged surface: 333.103  Negative charged surface: 142.795  Volume: 226.25
  Hydrophobic surface: 343.477  Hydrophilic surface: 132.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03951866
VITASM-ZINC03136748