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CHEMDIV-ZINC07004397

 MMsINC code: MMs01070398
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1cc(ccc1NC(=O)C1CCCN(C1)c1ncnc2onc(c12)C)C
InChI:   InChI=1/C19H20ClN5O2/c1-11-5-6-15(14(20)8-11)23-18(26)13-4-3-7-25(9-13)17-16-12(2)24-27-19(16)22-10-21-17/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,23,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=119.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -5.61083  SlogP: 3.74314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994697  Sterimol/B1: 2.76696  Sterimol/B2: 4.89165  Sterimol/B3: 5.225
  Sterimol/B4: 6.66841  Sterimol/L: 17.3351 
 
 Surface and Volume Properties
  Accessible surface: 621.84  Positive charged surface: 372.062  Negative charged surface: 246.993  Volume: 347.125
  Hydrophobic surface: 486.239  Hydrophilic surface: 135.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.