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NCID-ZINC01604596

 MMsINC code: MMs02257033
Type: Neutral
Formula: C10H11ClN4
SMILES:   Clc1ncnc2n(ncc12)C1CCCC1
InChI:   InChI=1/C10H11ClN4/c11-9-8-5-14-15(7-3-1-2-4-7)10(8)13-6-12-9/h5-7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.679 g/mol  logS: -3.23044  SlogP: 2.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11276  Sterimol/B1: 2.49653  Sterimol/B2: 3.36639  Sterimol/B3: 3.46647
  Sterimol/B4: 6.24458  Sterimol/L: 12.4702 
 
 Surface and Volume Properties
  Accessible surface: 417.207  Positive charged surface: 269.593  Negative charged surface: 142.029  Volume: 201.25
  Hydrophobic surface: 341.228  Hydrophilic surface: 75.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.