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PUBCHEM-ZINC01612612

 MMsINC code: MMs02816248
Type: Neutral
Formula: C10H12N6O
SMILES:   OCC1CC(n2nnc3c2ncnc3N)C=C1
InChI:   InChI=1/C10H12N6O/c11-9-8-10(13-5-12-9)16(15-14-8)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H2,11,12,13)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.247 g/mol  logS: -1.16054  SlogP: 0.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732233  Sterimol/B1: 2.46978  Sterimol/B2: 2.92838  Sterimol/B3: 4.31043
  Sterimol/B4: 5.52133  Sterimol/L: 14.4051 
 
 Surface and Volume Properties
  Accessible surface: 436.515  Positive charged surface: 311.347  Negative charged surface: 125.168  Volume: 208.5
  Hydrophobic surface: 176.366  Hydrophilic surface: 260.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.