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NCID-ZINC02035021

 MMsINC code: MMs02378772
Type: Neutral
Formula: C15H18N4O
SMILES:   O=C1NC(=NC(C)=C1CCC\N=C\c1ccccc1)N
InChI:   InChI=1/C15H18N4O/c1-11-13(14(20)19-15(16)18-11)8-5-9-17-10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H3,16,18,19,20)/b17-10+

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Potential Energy
Epot(MMFF94)=10.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -2.90847  SlogP: 1.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900123  Sterimol/B1: 2.11814  Sterimol/B2: 3.6777  Sterimol/B3: 4.35724
  Sterimol/B4: 6.28953  Sterimol/L: 16.8573 
 
 Surface and Volume Properties
  Accessible surface: 536.478  Positive charged surface: 363.215  Negative charged surface: 173.264  Volume: 269.625
  Hydrophobic surface: 364.445  Hydrophilic surface: 172.033
 
 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.