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PUBCHEM-ZINC05454633

 MMsINC code: MMs03274004
Type: Neutral
Formula: C14H15N3O
SMILES:   O=C/1N=C(N)N(C)\C\1=C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C14H15N3O/c1-10(8-11-6-4-3-5-7-11)9-12-13(18)16-14(15)17(12)2/h3-9H,1-2H3,(H2,15,16,18)/b10-8-,12-9+

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Potential Energy
Epot(MMFF94)=67.0132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -3.72419  SlogP: 1.7605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133641  Sterimol/B1: 2.04774  Sterimol/B2: 3.56497  Sterimol/B3: 3.98809
  Sterimol/B4: 8.12195  Sterimol/L: 12.9812 
 
 Surface and Volume Properties
  Accessible surface: 453.253  Positive charged surface: 293.924  Negative charged surface: 159.329  Volume: 242.625
  Hydrophobic surface: 331.121  Hydrophilic surface: 122.132
 
 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.