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ENAMINE-ZINC03532692

 MMsINC code: MMs01494549
Type: Neutral
Formula: C16H17N5O2
SMILES:   O1c2c(N(CN3CCN(CC3)c3ncccn3)C1=O)cccc2
InChI:   InChI=1/C16H17N5O2/c22-16-21(13-4-1-2-5-14(13)23-16)12-19-8-10-20(11-9-19)15-17-6-3-7-18-15/h1-7H,8-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.345 g/mol  logS: -3.03495  SlogP: 1.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110102  Sterimol/B1: 2.50294  Sterimol/B2: 3.70554  Sterimol/B3: 4.2666
  Sterimol/B4: 7.00395  Sterimol/L: 16.0831 
 
 Surface and Volume Properties
  Accessible surface: 538.235  Positive charged surface: 389.247  Negative charged surface: 148.988  Volume: 288.25
  Hydrophobic surface: 441.775  Hydrophilic surface: 96.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.