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PUBCHEM-ZINC05670078

 MMsINC code: MMs03341569
Type: Neutral
Formula: C9H11N3O2
SMILES:   O=C1N(C)C(=O)N(c2c1n(cc2)C)C
InChI:   InChI=1/C9H11N3O2/c1-10-5-4-6-7(10)8(13)12(3)9(14)11(6)2/h4-5H,1-3H3

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Potential Energy
Epot(MMFF94)=-5.88061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -0.21607  SlogP: 1.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368096  Sterimol/B1: 2.51257  Sterimol/B2: 2.51316  Sterimol/B3: 3.42879
  Sterimol/B4: 5.89534  Sterimol/L: 10.4054 
 
 Surface and Volume Properties
  Accessible surface: 374.126  Positive charged surface: 288.036  Negative charged surface: 86.09  Volume: 181.5
  Hydrophobic surface: 282.416  Hydrophilic surface: 91.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.