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PUBCHEM-ZINC05941344

 MMsINC code: MMs03454362
Type: Neutral
Formula: C10H15N5O2
SMILES:   OC(CCn1c2ncnc(N)c2nc1)CCO
InChI:   InChI=1/C10H15N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-7(17)2-4-16/h5-7,16-17H,1-4H2,(H2,11,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -1.39655  SlogP: -0.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562689  Sterimol/B1: 2.55694  Sterimol/B2: 3.07634  Sterimol/B3: 3.34799
  Sterimol/B4: 6.6593  Sterimol/L: 15.6786 
 
 Surface and Volume Properties
  Accessible surface: 461.396  Positive charged surface: 372.27  Negative charged surface: 89.1261  Volume: 218.75
  Hydrophobic surface: 218.594  Hydrophilic surface: 242.802
 
 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.