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PUBCHEM-ZINC05941327

 MMsINC code: MMs03454354
Type: Neutral
Formula: C9H9N5O
SMILES:   OCC#CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H9N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h5-6,15H,3-4H2,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.205 g/mol  logS: -2.12379  SlogP: -0.329392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12022  Sterimol/B1: 2.4468  Sterimol/B2: 2.77427  Sterimol/B3: 4.34402
  Sterimol/B4: 6.45319  Sterimol/L: 13.6361 
 
 Surface and Volume Properties
  Accessible surface: 417.049  Positive charged surface: 315.253  Negative charged surface: 101.797  Volume: 187.375
  Hydrophobic surface: 152.182  Hydrophilic surface: 264.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.