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MAYBRIDGE-ZINC00166035

 MMsINC code: MMs02145104
Type: Neutral
Formula: C10H11N3O
SMILES:   O=C1n2nc(cc2NC(=C1)C)C1CC1
InChI:   InChI=1/C10H11N3O/c1-6-4-10(14)13-9(11-6)5-8(12-13)7-2-3-7/h4-5,7,11H,2-3H2,1H3

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Potential Energy
Epot(MMFF94)=63.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -1.55242  SlogP: 1.73  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368144  Sterimol/B1: 2.3559  Sterimol/B2: 2.88631  Sterimol/B3: 3.10637
  Sterimol/B4: 5.70299  Sterimol/L: 12.8569 
 
 Surface and Volume Properties
  Accessible surface: 389.641  Positive charged surface: 215.818  Negative charged surface: 173.823  Volume: 181.875
  Hydrophobic surface: 255.7  Hydrophilic surface: 133.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.