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IFLAB-ZINC02716119

 MMsINC code: MMs02000756
Type: Neutral
Formula: C16H15N3O2
SMILES:   O=C1N(CNc2cc(C)c(cc2)C)C(=O)c2c1ccnc2
InChI:   InChI=1/C16H15N3O2/c1-10-3-4-12(7-11(10)2)18-9-19-15(20)13-5-6-17-8-14(13)16(19)21/h3-8,18H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -2.92073  SlogP: 2.36404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10777  Sterimol/B1: 2.92405  Sterimol/B2: 3.74411  Sterimol/B3: 4.05157
  Sterimol/B4: 5.91822  Sterimol/L: 14.9594 
 
 Surface and Volume Properties
  Accessible surface: 505.247  Positive charged surface: 333.205  Negative charged surface: 172.042  Volume: 266.5
  Hydrophobic surface: 394.597  Hydrophilic surface: 110.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.