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ENAMINE-ZINC02650281

 MMsINC code: MMs01274952
Type: Neutral
Formula: C16H19N5O
SMILES:   O=C1N(CC#N)C(=Nc2c1cccc2)CN1CCN(CC1)C
InChI:   InChI=1/C16H19N5O/c1-19-8-10-20(11-9-19)12-15-18-14-5-3-2-4-13(14)16(22)21(15)7-6-17/h2-5H,7-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -2.40745  SlogP: 0.943384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652325  Sterimol/B1: 3.47441  Sterimol/B2: 3.94134  Sterimol/B3: 4.35852
  Sterimol/B4: 7.30659  Sterimol/L: 14.4025 
 
 Surface and Volume Properties
  Accessible surface: 524.909  Positive charged surface: 377.354  Negative charged surface: 147.556  Volume: 292
  Hydrophobic surface: 398.422  Hydrophilic surface: 126.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01274953
ENAMINE-ZINC02650281