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ASINEX-ZINC02571466

 MMsINC code: MMs00275092
Type: Neutral
Formula: C12H17N3O2
SMILES:   O(CC)c1cc2nc([nH]c2cc1)NCCCO
InChI:   InChI=1/C12H17N3O2/c1-2-17-9-4-5-10-11(8-9)15-12(14-10)13-6-3-7-16/h4-5,8,16H,2-3,6-7H2,1H3,(H2,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -2.5796  SlogP: 1.7559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108496  Sterimol/B1: 2.37637  Sterimol/B2: 2.3773  Sterimol/B3: 3.47917
  Sterimol/B4: 4.31504  Sterimol/L: 18.5897 
 
 Surface and Volume Properties
  Accessible surface: 496.908  Positive charged surface: 360.513  Negative charged surface: 136.395  Volume: 232.25
  Hydrophobic surface: 332.187  Hydrophilic surface: 164.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.