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CHEMBLOCK-ZINC01075457

 MMsINC code: MMs00514155
Type: Neutral
Formula: C12H14N4O
SMILES:   O=C(NCCc1ccccc1)Cc1nc[nH]n1
InChI:   InChI=1/C12H14N4O/c17-12(8-11-14-9-15-16-11)13-7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,17)(H,14,15,16)

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Potential Energy
Epot(MMFF94)=41.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -1.85217  SlogP: 0.70604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070251  Sterimol/B1: 2.49758  Sterimol/B2: 3.46325  Sterimol/B3: 3.94437
  Sterimol/B4: 4.48071  Sterimol/L: 15.8539 
 
 Surface and Volume Properties
  Accessible surface: 479.382  Positive charged surface: 324.018  Negative charged surface: 155.364  Volume: 225.25
  Hydrophobic surface: 349.64  Hydrophilic surface: 129.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.