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NCID-ZINC01857069

 MMsINC code: MMs02372336
Type: Neutral
Formula: C15H15N3O2
SMILES:   O1C(=O)c2c(N=C1N(C)C)c([nH]c2C)-c1ccccc1
InChI:   InChI=1/C15H15N3O2/c1-9-11-13(17-15(18(2)3)20-14(11)19)12(16-9)10-7-5-4-6-8-10/h4-8,16H,1-3H3

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Potential Energy
Epot(MMFF94)=43.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.63428  SlogP: 2.70962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567726  Sterimol/B1: 1.969  Sterimol/B2: 2.74919  Sterimol/B3: 3.17551
  Sterimol/B4: 9.32934  Sterimol/L: 13.1846 
 
 Surface and Volume Properties
  Accessible surface: 503.254  Positive charged surface: 345.307  Negative charged surface: 157.946  Volume: 260.125
  Hydrophobic surface: 412.355  Hydrophilic surface: 90.899
 
 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.