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IFLAB-ZINC03947094

 MMsINC code: MMs02007164
Type: Neutral
Formula: C15H16N4O3
SMILES:   O=C1NC(=NC(=C1)CCC)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H16N4O3/c1-2-3-12-8-13(20)18-15(17-12)19-16-9-10-4-6-11(7-5-10)14(21)22/h4-9H,2-3H2,1H3,(H,21,22)(H2,17,18,19,20)/b16-9+

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Potential Energy
Epot(MMFF94)=33.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -3.50751  SlogP: 1.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018054  Sterimol/B1: 2.00872  Sterimol/B2: 2.44066  Sterimol/B3: 3.18741
  Sterimol/B4: 8.62663  Sterimol/L: 15.9365 
 
 Surface and Volume Properties
  Accessible surface: 574.654  Positive charged surface: 361.169  Negative charged surface: 213.485  Volume: 278.375
  Hydrophobic surface: 309.091  Hydrophilic surface: 265.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02007165
IFLAB-ZINC03947094