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NCID-ZINC01593947

 MMsINC code: MMs02248318
Type: Tautomer
Formula: C9H11Cl2N5
SMILES:   Clc1nc(NCCCC)c2nc(Cl)[nH]c2n1
InChI:   InChI=1/C9H11Cl2N5/c1-2-3-4-12-6-5-7(15-8(10)13-5)16-9(11)14-6/h2-4H2,1H3,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.128 g/mol  logS: -5.29592  SlogP: 2.8717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199207  Sterimol/B1: 2.37572  Sterimol/B2: 2.37583  Sterimol/B3: 4.8108
  Sterimol/B4: 6.68071  Sterimol/L: 14.2499 
 
 Surface and Volume Properties
  Accessible surface: 473.874  Positive charged surface: 257.064  Negative charged surface: 216.81  Volume: 221
  Hydrophobic surface: 330.46  Hydrophilic surface: 143.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02248317
NCID-ZINC01593947