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ASINEX-ZINC00055123

 MMsINC code: MMs00066254
Type: Neutral
Formula: C11H13N5O
SMILES:   O(C)c1cc2c(nc(nc2C)NC(N)=N)cc1
InChI:   InChI=1/C11H13N5O/c1-6-8-5-7(17-2)3-4-9(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)=15.2887 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: 0.00995641  Sterimol/B1: 2.15902  Sterimol/B2: 2.38483  Sterimol/B3: 2.51916
  Sterimol/B4: 7.49107  Sterimol/L: 14.7599 
 
 Surface and Volume Properties
  Accessible surface: 449.281  Positive charged surface: 330.155  Negative charged surface: 113.815  Volume: 215.625
  Hydrophobic surface: 263.078  Hydrophilic surface: 186.203
 
 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


MMs00066255
ASINEX-ZINC00055123