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PUBCHEM-ZINC06584971

 MMsINC code: MMs03809601
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1CC(n2nnc3c2nccc3N)CC1CO
InChI:   InChI=1/C10H13N5O2/c11-8-1-2-12-10-9(8)13-14-15(10)6-3-7(4-16)17-5-6/h1-2,6-7,16H,3-5H2,(H2,11,12)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=68.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.04118  SlogP: -0.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697248  Sterimol/B1: 2.78997  Sterimol/B2: 3.54616  Sterimol/B3: 4.13138
  Sterimol/B4: 4.48972  Sterimol/L: 13.8498 
 
 Surface and Volume Properties
  Accessible surface: 438.887  Positive charged surface: 327.755  Negative charged surface: 111.132  Volume: 208.875
  Hydrophobic surface: 258.915  Hydrophilic surface: 179.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.