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KEYORGANICS-ZINC04025513

 MMsINC code: MMs02117577
Type: Neutral
Formula: C13H16N4O2
SMILES:   O1CCN(CC1)CC(=O)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C13H16N4O2/c18-13(9-17-3-5-19-6-4-17)15-11-2-1-10-8-14-16-12(10)7-11/h1-2,7-8H,3-6,9H2,(H,14,16)(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.05906  SlogP: 0.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620484  Sterimol/B1: 2.48413  Sterimol/B2: 3.32468  Sterimol/B3: 3.74187
  Sterimol/B4: 5.82969  Sterimol/L: 15.7371 
 
 Surface and Volume Properties
  Accessible surface: 485.898  Positive charged surface: 369.678  Negative charged surface: 110.081  Volume: 244.375
  Hydrophobic surface: 374.44  Hydrophilic surface: 111.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02117578
KEYORGANICS-ZINC04025513