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CHEMDIV-ZINC06823107

 MMsINC code: MMs01044528
Type: Neutral
Formula: C18H18ClN5O
SMILES:   Clc1cc(ccc1)-c1oc(nn1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H18ClN5O/c19-15-5-3-4-14(12-15)18-22-21-17(25-18)13-23-8-10-24(11-9-23)16-6-1-2-7-20-16/h1-7,12H,8-11,13H2

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Potential Energy
Epot(MMFF94)=131.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.829 g/mol  logS: -4.71318  SlogP: 3.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565157  Sterimol/B1: 2.52059  Sterimol/B2: 3.711  Sterimol/B3: 4.30716
  Sterimol/B4: 7.69291  Sterimol/L: 17.7006 
 
 Surface and Volume Properties
  Accessible surface: 612.394  Positive charged surface: 370.02  Negative charged surface: 242.373  Volume: 326.875
  Hydrophobic surface: 520.648  Hydrophilic surface: 91.746
 
 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


MMs01044529
CHEMDIV-ZINC06823107