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PUBCHEM-ZINC06483481

 MMsINC code: MMs03759820
Type: Neutral
Formula: C11H14N4O3
SMILES:   O1C(CCC1n1c2ncnc(OC)c2nc1)CO
InChI:   InChI=1/C11H14N4O3/c1-17-11-9-10(12-5-13-11)15(6-14-9)8-3-2-7(4-16)18-8/h5-8,16H,2-4H2,1H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.258 g/mol  logS: -2.1008  SlogP: 0.6003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511211  Sterimol/B1: 2.58528  Sterimol/B2: 3.06514  Sterimol/B3: 3.39781
  Sterimol/B4: 5.22829  Sterimol/L: 14.873 
 
 Surface and Volume Properties
  Accessible surface: 466.238  Positive charged surface: 382.996  Negative charged surface: 83.2417  Volume: 227.875
  Hydrophobic surface: 306.775  Hydrophilic surface: 159.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.