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CHEMDIV-ZINC06738764

 MMsINC code: MMs01007103
Type: Ionized
Formula: C16H13ClN3O3-
SMILES:   Clc1ccc(cc1)CCNc1ncnc2oc(C)c(c12)C(=O)[O-]
InChI:   InChI=1/C16H14ClN3O3/c1-9-12(16(21)22)13-14(19-8-20-15(13)23-9)18-7-6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,21,22)(H,18,19,20)/p-1

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Potential Energy
Epot(MMFF94)=9.42775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.751 g/mol  logS: -5.71219  SlogP: 2.20269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485358  Sterimol/B1: 3.64111  Sterimol/B2: 3.64389  Sterimol/B3: 3.68389
  Sterimol/B4: 6.80763  Sterimol/L: 18.2656 
 
 Surface and Volume Properties
  Accessible surface: 553.911  Positive charged surface: 291.572  Negative charged surface: 256.746  Volume: 290.875
  Hydrophobic surface: 381.647  Hydrophilic surface: 172.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01007102
CHEMDIV-ZINC06738764