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PUBCHEM-ZINC05027535

 MMsINC code: MMs03190396
Type: Neutral
Formula: C8H9N3O2
SMILES:   o1nc2cc(NCCO)ccc2n1
InChI:   InChI=1/C8H9N3O2/c12-4-3-9-6-1-2-7-8(5-6)11-13-10-7/h1-2,5,9,12H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.43345  SlogP: 0.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286877  Sterimol/B1: 2.61312  Sterimol/B2: 2.70165  Sterimol/B3: 2.8712
  Sterimol/B4: 4.87626  Sterimol/L: 12.2771 
 
 Surface and Volume Properties
  Accessible surface: 358.883  Positive charged surface: 231.189  Negative charged surface: 127.694  Volume: 160.25
  Hydrophobic surface: 188.404  Hydrophilic surface: 170.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.