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NCID-ZINC01586685

 MMsINC code: MMs02242717
Type: Neutral
Formula: C10H13Cl2N5O3
SMILES:   ClCCNC(=O)N1C=CC(=NC1=O)NC(=O)NCCCl
InChI:   InChI=1/C10H13Cl2N5O3/c11-2-4-13-8(18)15-7-1-6-17(10(20)16-7)9(19)14-5-3-12/h1,6H,2-5H2,(H,14,19)(H2,13,15,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.152 g/mol  logS: -2.38945  SlogP: 0.8206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00931122  Sterimol/B1: 2.23001  Sterimol/B2: 2.54549  Sterimol/B3: 2.57728
  Sterimol/B4: 5.61108  Sterimol/L: 20.3633 
 
 Surface and Volume Properties
  Accessible surface: 537.657  Positive charged surface: 282.665  Negative charged surface: 254.992  Volume: 258.5
  Hydrophobic surface: 226.356  Hydrophilic surface: 311.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.