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NCID-ZINC01685072

 MMsINC code: MMs02318315
Type: Neutral
Formula: C14H13N5O2
SMILES:   OC(=O)C(Nc1ncnc2n[nH]cc12)Cc1ccccc1
InChI:   InChI=1/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11H,6H2,(H,20,21)(H2,15,16,17,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=64.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.26789  SlogP: 1.46067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231386  Sterimol/B1: 2.42081  Sterimol/B2: 3.91481  Sterimol/B3: 4.14354
  Sterimol/B4: 8.64637  Sterimol/L: 12.2383 
 
 Surface and Volume Properties
  Accessible surface: 498.072  Positive charged surface: 295.489  Negative charged surface: 197.936  Volume: 256.5
  Hydrophobic surface: 249.819  Hydrophilic surface: 248.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02318316
NCID-ZINC01685072