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ACROSORGANICS-ZINC00061039

 MMsINC code: MMs00003603
Type: Neutral
Formula: C13H14N4O
SMILES:   O=C(NNc1ccccc1)NNc1ccccc1
InChI:   InChI=1/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.282 g/mol  logS: -2.64663  SlogP: 2.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00111367  Sterimol/B1: 2.13045  Sterimol/B2: 2.31907  Sterimol/B3: 3.52787
  Sterimol/B4: 5.77894  Sterimol/L: 16.3046 
 
 Surface and Volume Properties
  Accessible surface: 491.255  Positive charged surface: 257.615  Negative charged surface: 233.639  Volume: 236.125
  Hydrophobic surface: 389.654  Hydrophilic surface: 101.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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.