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IBS-ZINC00486069

 MMsINC code: MMs01736896
Type: Neutral
Formula: C15H12ClN5O
SMILES:   Clc1cc2c3N=CN(CCc4nc[nH]c4)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C15H12ClN5O/c16-9-1-2-12-11(5-9)13-14(20-12)15(22)21(8-19-13)4-3-10-6-17-7-18-10/h1-2,5-8,20H,3-4H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=22.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.748 g/mol  logS: -3.74536  SlogP: 2.90267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218564  Sterimol/B1: 2.63395  Sterimol/B2: 3.13607  Sterimol/B3: 3.40665
  Sterimol/B4: 4.52383  Sterimol/L: 17.7842 
 
 Surface and Volume Properties
  Accessible surface: 534.037  Positive charged surface: 313.093  Negative charged surface: 215.133  Volume: 271.5
  Hydrophobic surface: 368.258  Hydrophilic surface: 165.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01736897
IBS-ZINC00486069