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PUBCHEM-ZINC04830837

 MMsINC code: MMs03176834
Type: Neutral
Formula: C10H14N6O2
SMILES:   OC1CC(CC1n1nnc2c1ncnc2N)CO
InChI:   InChI=1/C10H14N6O2/c11-9-8-10(13-4-12-9)16(15-14-8)6-1-5(3-17)2-7(6)18/h4-7,17-18H,1-3H2,(H2,11,12,13)/t5-,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: -0.9738  SlogP: -0.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108741  Sterimol/B1: 2.2313  Sterimol/B2: 3.11932  Sterimol/B3: 4.49661
  Sterimol/B4: 4.86428  Sterimol/L: 14.6942 
 
 Surface and Volume Properties
  Accessible surface: 455.395  Positive charged surface: 339.148  Negative charged surface: 116.247  Volume: 220.125
  Hydrophobic surface: 178.508  Hydrophilic surface: 276.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.