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ASINEX-ZINC04320270

 MMsINC code: MMs00325553
Type: Tautomer
Formula: C11H11N5
SMILES:   [nH]1c2c(nc1CCn1ncnc1)cccc2
InChI:   InChI=1/C11H11N5/c1-2-4-10-9(3-1)14-11(15-10)5-6-16-8-12-7-13-16/h1-4,7-8H,5-6H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.244 g/mol  logS: -1.95828  SlogP: 1.66347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464176  Sterimol/B1: 3.2643  Sterimol/B2: 3.40085  Sterimol/B3: 3.49298
  Sterimol/B4: 4.47342  Sterimol/L: 14.9205 
 
 Surface and Volume Properties
  Accessible surface: 440.398  Positive charged surface: 305.043  Negative charged surface: 135.356  Volume: 205.75
  Hydrophobic surface: 322.902  Hydrophilic surface: 117.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00325552
ASINEX-ZINC04320270