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NCID-ZINC00021006

 MMsINC code: MMs02213041
Type: Neutral
Formula: C9H16ClN5O
SMILES:   Clc1nc(nc(NCC(CO)(C)C)c1N)N
InChI:   InChI=1/C9H16ClN5O/c1-9(2,4-16)3-13-7-5(11)6(10)14-8(12)15-7/h16H,3-4,11H2,1-2H3,(H3,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.714 g/mol  logS: -1.88728  SlogP: 0.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796692  Sterimol/B1: 2.3745  Sterimol/B2: 3.71968  Sterimol/B3: 4.87473
  Sterimol/B4: 5.55465  Sterimol/L: 13.6728 
 
 Surface and Volume Properties
  Accessible surface: 452.067  Positive charged surface: 301.838  Negative charged surface: 150.229  Volume: 220.75
  Hydrophobic surface: 211.187  Hydrophilic surface: 240.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.