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NCID-ZINC01857321

 MMsINC code: MMs02372466
Type: Neutral
Formula: C14H16ClN5O3
SMILES:   Clc1nc(nc2n(cnc12)C1CCC(C=C1)COC(OC)=O)N
InChI:   InChI=1/C14H16ClN5O3/c1-22-14(21)23-6-8-2-4-9(5-3-8)20-7-17-10-11(15)18-13(16)19-12(10)20/h2,4,7-9H,3,5-6H2,1H3,(H2,16,18,19)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.767 g/mol  logS: -4.03379  SlogP: 2.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593907  Sterimol/B1: 3.13541  Sterimol/B2: 4.57587  Sterimol/B3: 5.01403
  Sterimol/B4: 5.32908  Sterimol/L: 18.2343 
 
 Surface and Volume Properties
  Accessible surface: 568.808  Positive charged surface: 374.793  Negative charged surface: 194.015  Volume: 289.125
  Hydrophobic surface: 348.803  Hydrophilic surface: 220.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.