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PUBCHEM-ZINC02012138

 MMsINC code: MMs02849870
Type: Neutral
Formula: C18H20ClN5O3
SMILES:   Clc1cc2N=C3C(=NC(=O)NC3=O)N(c2cc1)CC(O)CN1CCCCC1
InChI:   InChI=1/C18H20ClN5O3/c19-11-4-5-14-13(8-11)20-15-16(21-18(27)22-17(15)26)24(14)10-12(25)9-23-6-2-1-3-7-23/h4-5,8,12,25H,1-3,6-7,9-10H2,(H,22,26,27)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.843 g/mol  logS: -4.1287  SlogP: 1.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082977  Sterimol/B1: 3.1421  Sterimol/B2: 3.60013  Sterimol/B3: 3.74489
  Sterimol/B4: 9.65421  Sterimol/L: 14.944 
 
 Surface and Volume Properties
  Accessible surface: 604.643  Positive charged surface: 371.871  Negative charged surface: 232.772  Volume: 340.25
  Hydrophobic surface: 411.154  Hydrophilic surface: 193.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02849871
PUBCHEM-ZINC02012138