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PUBCHEM-ZINC02029383

 MMsINC code: MMs02858526
Type: Neutral
Formula: C9H14N4O
SMILES:   O=C(N)c1nccnc1NCCCC
InChI:   InChI=1/C9H14N4O/c1-2-3-4-12-9-7(8(10)14)11-5-6-13-9/h5-6H,2-4H2,1H3,(H2,10,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=53.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.238 g/mol  logS: -0.42556  SlogP: 0.7875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022468  Sterimol/B1: 2.47735  Sterimol/B2: 2.48498  Sterimol/B3: 4.33482
  Sterimol/B4: 5.38743  Sterimol/L: 13.4207 
 
 Surface and Volume Properties
  Accessible surface: 420.526  Positive charged surface: 337.885  Negative charged surface: 82.6404  Volume: 191.875
  Hydrophobic surface: 256.136  Hydrophilic surface: 164.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.