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ENAMINE-ZINC05268887

 MMsINC code: MMs01606250
Type: Neutral
Formula: C16H19N5O
SMILES:   O=C(NCCCn1nc(cc1C)C)c1n[nH]c2c1cccc2
InChI:   InChI=1/C16H19N5O/c1-11-10-12(2)21(20-11)9-5-8-17-16(22)15-13-6-3-4-7-14(13)18-19-15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,22)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -2.91959  SlogP: 2.46274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491994  Sterimol/B1: 2.27362  Sterimol/B2: 2.30141  Sterimol/B3: 5.12772
  Sterimol/B4: 5.64541  Sterimol/L: 19.0976 
 
 Surface and Volume Properties
  Accessible surface: 581.728  Positive charged surface: 366.755  Negative charged surface: 208.756  Volume: 295.125
  Hydrophobic surface: 455.106  Hydrophilic surface: 126.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.