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NCID-ZINC04879917

 MMsINC code: MMs02412043
Type: Neutral
Formula: C8H11N5O
SMILES:   O=C1NN=Nc2nc([nH]c12)CC(C)C
InChI:   InChI=1/C8H11N5O/c1-4(2)3-5-9-6-7(10-5)11-13-12-8(6)14/h4H,3H2,1-2H3,(H2,9,10,11,12,14)

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Potential Energy
Epot(MMFF94)=23.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -2.15361  SlogP: 1.35027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101604  Sterimol/B1: 3.11266  Sterimol/B2: 3.58112  Sterimol/B3: 3.83686
  Sterimol/B4: 3.96728  Sterimol/L: 12.5088 
 
 Surface and Volume Properties
  Accessible surface: 381.376  Positive charged surface: 228.928  Negative charged surface: 152.448  Volume: 175.75
  Hydrophobic surface: 201.648  Hydrophilic surface: 179.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.