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ENAMINE-ZINC01465856

 MMsINC code: MMs01241240
Type: Neutral
Formula: C18H12N6
SMILES:   n1nc(-n2ncc(C#N)c2N)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C18H12N6/c19-10-13-11-21-24(17(13)20)18-15-9-5-4-8-14(15)16(22-23-18)12-6-2-1-3-7-12/h1-9,11H,20H2

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Potential Energy
Epot(MMFF94)=142.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.336 g/mol  logS: -5.24086  SlogP: 2.93638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351202  Sterimol/B1: 2.93299  Sterimol/B2: 3.02513  Sterimol/B3: 3.34628
  Sterimol/B4: 6.67404  Sterimol/L: 17.1733 
 
 Surface and Volume Properties
  Accessible surface: 544.429  Positive charged surface: 282.654  Negative charged surface: 248.483  Volume: 291.5
  Hydrophobic surface: 371.467  Hydrophilic surface: 172.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.