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ASINEX-ZINC00055124

 MMsINC code: MMs00066256
Type: Neutral
Formula: C11H13N5O
SMILES:   O(C)c1cc2nc(nc(c2cc1)C)NC(N)=N
InChI:   InChI=1/C11H13N5O/c1-6-8-4-3-7(17-2)5-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.81474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -3.44999  SlogP: 1.25219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143585  Sterimol/B1: 2.04387  Sterimol/B2: 2.30675  Sterimol/B3: 2.5026
  Sterimol/B4: 7.93199  Sterimol/L: 13.9101 
 
 Surface and Volume Properties
  Accessible surface: 446.657  Positive charged surface: 311.873  Negative charged surface: 129.007  Volume: 216
  Hydrophobic surface: 262.551  Hydrophilic surface: 184.106
 
 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


MMs00066257
ASINEX-ZINC00055124