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NANOSIN-ZINC00256112

 MMsINC code: MMs02191904
Type: Neutral
Formula: C14H15N3O4
SMILES:   o1ccc(C(=O)N\N=C\c2c(O)c(ncc2CO)C)c1C
InChI:   InChI=1/C14H15N3O4/c1-8-13(19)12(10(7-18)5-15-8)6-16-17-14(20)11-3-4-21-9(11)2/h3-6,18-19H,7H2,1-2H3,(H,17,20)/b16-6+

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Potential Energy
Epot(MMFF94)=84.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -1.91451  SlogP: 1.51964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00995813  Sterimol/B1: 1.99077  Sterimol/B2: 2.51641  Sterimol/B3: 2.52967
  Sterimol/B4: 8.58136  Sterimol/L: 14.7828 
 
 Surface and Volume Properties
  Accessible surface: 531.461  Positive charged surface: 343.3  Negative charged surface: 188.161  Volume: 267.5
  Hydrophobic surface: 364.34  Hydrophilic surface: 167.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.