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ASINEX-ZINC05019602

 MMsINC code: MMs00437811
Type: Neutral
Formula: C17H19N5O2
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)CNc1[nH]nnn1
InChI:   InChI=1/C17H19N5O2/c1-23-16-11-14(12-18-17-19-21-22-20-17)7-8-15(16)24-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=87.4845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -3.43169  SlogP: 2.70827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491154  Sterimol/B1: 2.51149  Sterimol/B2: 3.44483  Sterimol/B3: 3.84536
  Sterimol/B4: 8.14334  Sterimol/L: 18.9024 
 
 Surface and Volume Properties
  Accessible surface: 617.552  Positive charged surface: 380.379  Negative charged surface: 203.232  Volume: 311.125
  Hydrophobic surface: 476.177  Hydrophilic surface: 141.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00437812
ASINEX-ZINC05019602