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ASINEX-ZINC00064681

 MMsINC code: MMs00067830
Type: Neutral
Formula: C19H16N4O
SMILES:   O=C1N(c2ccccc2C)C(=Nc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C19H16N4O/c1-13-8-6-7-11-17(13)22-14(2)21-18-16(19(22)24)12-20-23(18)15-9-4-3-5-10-15/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.54232  SlogP: 3.89102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930799  Sterimol/B1: 2.3666  Sterimol/B2: 4.5371  Sterimol/B3: 5.06046
  Sterimol/B4: 5.94663  Sterimol/L: 16.4489 
 
 Surface and Volume Properties
  Accessible surface: 551.194  Positive charged surface: 305.391  Negative charged surface: 245.802  Volume: 306.75
  Hydrophobic surface: 501.064  Hydrophilic surface: 50.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.