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NCID-ZINC05086262

 MMsINC code: MMs02439310
Type: Neutral
Formula: C13H15N5O
SMILES:   O(C)C=1CC=CCC=1CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C13H15N5O/c1-19-10-5-3-2-4-9(10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-3,7-8H,4-6H2,1H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=42.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.297 g/mol  logS: -2.59998  SlogP: 2.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123042  Sterimol/B1: 2.22955  Sterimol/B2: 2.49587  Sterimol/B3: 4.87043
  Sterimol/B4: 7.2319  Sterimol/L: 13.5349 
 
 Surface and Volume Properties
  Accessible surface: 493.64  Positive charged surface: 412.012  Negative charged surface: 81.6284  Volume: 244.5
  Hydrophobic surface: 321.133  Hydrophilic surface: 172.507
 
 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: no related molecules available.