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OTAVA-ZINC05009412

 MMsINC code: MMs02586484
Type: Neutral
Formula: C9H12N4O
SMILES:   O(CCCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H12N4O/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=29.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.222 g/mol  logS: -2.87778  SlogP: 1.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204559  Sterimol/B1: 2.37521  Sterimol/B2: 2.37705  Sterimol/B3: 3.72473
  Sterimol/B4: 5.3682  Sterimol/L: 14.1661 
 
 Surface and Volume Properties
  Accessible surface: 413.2  Positive charged surface: 334.844  Negative charged surface: 78.356  Volume: 185.125
  Hydrophobic surface: 263.867  Hydrophilic surface: 149.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.