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PUBCHEM-ZINC04647523

 MMsINC code: MMs03145433
Type: Neutral
Formula: C14H13N5O2
SMILES:   OC(=O)C(Nc1ncnc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C14H13N5O2/c1-9(14(20)21)18-12-11-7-17-19(13(11)16-8-15-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,21)(H,15,16,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.4836  SlogP: 1.7005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289865  Sterimol/B1: 2.35499  Sterimol/B2: 3.47852  Sterimol/B3: 3.91967
  Sterimol/B4: 5.07708  Sterimol/L: 16.7909 
 
 Surface and Volume Properties
  Accessible surface: 510.845  Positive charged surface: 322.387  Negative charged surface: 183.248  Volume: 259.125
  Hydrophobic surface: 327.845  Hydrophilic surface: 183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03145434
PUBCHEM-ZINC04647523