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PUBCHEM-ZINC02011022

 MMsINC code: MMs02849166
Type: Neutral
Formula: C9H8ClN5O
SMILES:   Clc1ccccc1Oc1nc(nc(n1)N)N
InChI:   InChI=1/C9H8ClN5O/c10-5-3-1-2-4-6(5)16-9-14-7(11)13-8(12)15-9/h1-4H,(H4,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.65 g/mol  logS: -4.21418  SlogP: 1.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126251  Sterimol/B1: 2.51654  Sterimol/B2: 3.24911  Sterimol/B3: 4.77205
  Sterimol/B4: 5.814  Sterimol/L: 12.8945 
 
 Surface and Volume Properties
  Accessible surface: 423.429  Positive charged surface: 243.166  Negative charged surface: 180.263  Volume: 197
  Hydrophobic surface: 223.587  Hydrophilic surface: 199.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.