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PUBCHEM-ZINC05941123

 MMsINC code: MMs03454237
Type: Neutral
Formula: C11H14N6O2
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1CN
InChI:   InChI=1/C11H14N6O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2,12H2,(H2,13,14,15)/t6-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.273 g/mol  logS: -1.34862  SlogP: -1.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124709  Sterimol/B1: 2.52487  Sterimol/B2: 3.33554  Sterimol/B3: 4.32835
  Sterimol/B4: 5.79135  Sterimol/L: 14.2796 
 
 Surface and Volume Properties
  Accessible surface: 466.362  Positive charged surface: 368.827  Negative charged surface: 97.5343  Volume: 232.625
  Hydrophobic surface: 158.161  Hydrophilic surface: 308.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03454238
PUBCHEM-ZINC05941123