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PUBCHEM-ZINC06187634

 MMsINC code: MMs03588817
Type: Neutral
Formula: C9H10N3-
SMILES:   [nH]1c2c(nc1C([NH-])C)cccc2
InChI:   InChI=1/C9H10N3/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6,10H,1H3,(H,11,12)/q-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=30.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.2 g/mol  logS: -1.65292  SlogP: 2.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626574  Sterimol/B1: 2.47099  Sterimol/B2: 3.49164  Sterimol/B3: 4.36791
  Sterimol/B4: 4.47353  Sterimol/L: 11.6976 
 
 Surface and Volume Properties
  Accessible surface: 367.152  Positive charged surface: 222.135  Negative charged surface: 145.017  Volume: 161.25
  Hydrophobic surface: 251.914  Hydrophilic surface: 115.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.