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NCID-ZINC04771764

 MMsINC code: MMs02402844
Type: Neutral
Formula: C15H17N3O3
SMILES:   O=C1NC(=NC(C(O)=O)=C1CCCCc1ccccc1)N
InChI:   InChI=1/C15H17N3O3/c16-15-17-12(14(20)21)11(13(19)18-15)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,21)(H3,16,17,18,19)

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Potential Energy
Epot(MMFF94)=17.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -3.97322  SlogP: 1.18257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327184  Sterimol/B1: 2.94458  Sterimol/B2: 3.4612  Sterimol/B3: 4.32507
  Sterimol/B4: 5.43749  Sterimol/L: 17.1542 
 
 Surface and Volume Properties
  Accessible surface: 531.538  Positive charged surface: 341.496  Negative charged surface: 190.042  Volume: 270
  Hydrophobic surface: 295.596  Hydrophilic surface: 235.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02402845
NCID-ZINC04771764