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ENAMINE-ZINC06647626

 MMsINC code: MMs01689527
Type: Neutral
Formula: C16H17N5O2
SMILES:   O=C(NCCCn1ccnc1)c1ccc(NC(=O)CC#N)cc1
InChI:   InChI=1/C16H17N5O2/c17-7-6-15(22)20-14-4-2-13(3-5-14)16(23)19-8-1-10-21-11-9-18-12-21/h2-5,9,11-12H,1,6,8,10H2,(H,19,23)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.345 g/mol  logS: -2.48673  SlogP: 1.82178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241051  Sterimol/B1: 2.78743  Sterimol/B2: 2.96364  Sterimol/B3: 4.24178
  Sterimol/B4: 5.44971  Sterimol/L: 20.7226 
 
 Surface and Volume Properties
  Accessible surface: 590.78  Positive charged surface: 396.541  Negative charged surface: 194.239  Volume: 299.625
  Hydrophobic surface: 388.357  Hydrophilic surface: 202.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.