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PUBCHEM-ZINC03930144

 MMsINC code: MMs03084770
Type: Neutral
Formula: C11H12N4O2
SMILES:   Oc1c(cccc1/C(=N\O)/N)Cc1nc[nH]c1
InChI:   InChI=1/C11H12N4O2/c12-11(15-17)9-3-1-2-7(10(9)16)4-8-5-13-6-14-8/h1-3,5-6,16-17H,4H2,(H2,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -1.65034  SlogP: 0.80057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1164  Sterimol/B1: 2.49758  Sterimol/B2: 3.06206  Sterimol/B3: 4.00627
  Sterimol/B4: 7.32799  Sterimol/L: 12.6209 
 
 Surface and Volume Properties
  Accessible surface: 439.054  Positive charged surface: 311.309  Negative charged surface: 127.745  Volume: 214.75
  Hydrophobic surface: 229.164  Hydrophilic surface: 209.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03084771
PUBCHEM-ZINC03930144