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NCID-ZINC01562942

 MMsINC code: MMs02224787
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=C1N(C)C(=O)N=C2N(c3c(C=C12)cccc3)CC
InChI:   InChI=1/C14H13N3O2/c1-3-17-11-7-5-4-6-9(11)8-10-12(17)15-14(19)16(2)13(10)18/h4-8H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.19946  SlogP: 1.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376517  Sterimol/B1: 2.05678  Sterimol/B2: 2.53013  Sterimol/B3: 3.40787
  Sterimol/B4: 7.88109  Sterimol/L: 13.2676 
 
 Surface and Volume Properties
  Accessible surface: 447.517  Positive charged surface: 287.848  Negative charged surface: 159.669  Volume: 237.125
  Hydrophobic surface: 322.344  Hydrophilic surface: 125.173
 
 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.