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PUBCHEM-ZINC05941366

 MMsINC code: MMs03454373
Type: Neutral
Formula: C10H15N5O2
SMILES:   OCC(CCO)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H15N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)3-7(4-17)1-2-16/h5-7,16-17H,1-4H2,(H2,11,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -1.27111  SlogP: -0.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969599  Sterimol/B1: 2.49913  Sterimol/B2: 2.98448  Sterimol/B3: 3.93434
  Sterimol/B4: 6.72153  Sterimol/L: 13.5129 
 
 Surface and Volume Properties
  Accessible surface: 449.007  Positive charged surface: 361.278  Negative charged surface: 87.7294  Volume: 218.25
  Hydrophobic surface: 191.5  Hydrophilic surface: 257.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.