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ASINEX-ZINC00259139

 MMsINC code: MMs00101426
Type: Neutral
Formula: C13H14N4O3
SMILES:   Oc1n[nH]c(C)c1CC(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C13H14N4O3/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-2-4-10(18)5-3-9/h2-5,7,18H,6H2,1H3,(H,16,19)(H2,15,17,20)/b14-7+

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Potential Energy
Epot(MMFF94)=68.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.28 g/mol  logS: -1.93641  SlogP: 0.82209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797716  Sterimol/B1: 2.01589  Sterimol/B2: 3.36207  Sterimol/B3: 4.3629
  Sterimol/B4: 6.57241  Sterimol/L: 16.1867 
 
 Surface and Volume Properties
  Accessible surface: 520.749  Positive charged surface: 328.187  Negative charged surface: 192.562  Volume: 250.5
  Hydrophobic surface: 274.447  Hydrophilic surface: 246.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00101427
ASINEX-ZINC00259139