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IFLAB-ZINC04483053

 MMsINC code: MMs02053662
Type: Neutral
Formula: C15H18N4O
SMILES:   O=C(N\N=C\1/N=C(N)c2c/1cccc2)C1CCCCC1
InChI:   InChI=1/C15H18N4O/c16-13-11-8-4-5-9-12(11)14(17-13)18-19-15(20)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,20)(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=57.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -4.47526  SlogP: 1.7636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252888  Sterimol/B1: 2.87835  Sterimol/B2: 3.26942  Sterimol/B3: 3.57891
  Sterimol/B4: 5.86339  Sterimol/L: 16.6345 
 
 Surface and Volume Properties
  Accessible surface: 523.683  Positive charged surface: 355.646  Negative charged surface: 168.037  Volume: 263.875
  Hydrophobic surface: 375.312  Hydrophilic surface: 148.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.