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NCID-ZINC05888130

 MMsINC code: MMs02510187
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(N\N=C\1/CCCC/C/1=C\c1ccccc1)N
InChI:   InChI=1/C14H17N3O/c15-14(18)17-16-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,15,17,18)/b12-10+,16-13+

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Potential Energy
Epot(MMFF94)=58.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -3.16134  SlogP: 2.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618201  Sterimol/B1: 2.84987  Sterimol/B2: 3.43485  Sterimol/B3: 4.49808
  Sterimol/B4: 6.05043  Sterimol/L: 14.4656 
 
 Surface and Volume Properties
  Accessible surface: 474.433  Positive charged surface: 301.628  Negative charged surface: 172.805  Volume: 243.5
  Hydrophobic surface: 334.344  Hydrophilic surface: 140.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.