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PUBCHEM-ZINC05695847

 MMsINC code: MMs03351555
Type: Neutral
Formula: C18H18N5O4+
SMILES:   O=C1N(CC(OC)=O)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1)C)C
InChI:   InChI=1/C18H17N5O4/c1-11-9-21-14-15(19-17(21)23(11)12-7-5-4-6-8-12)20(2)18(26)22(16(14)25)10-13(24)27-3/h4-9H,10H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=65.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.373 g/mol  logS: -3.89625  SlogP: 1.03752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620999  Sterimol/B1: 2.2149  Sterimol/B2: 2.74703  Sterimol/B3: 4.51367
  Sterimol/B4: 8.65947  Sterimol/L: 18.2891 
 
 Surface and Volume Properties
  Accessible surface: 609.496  Positive charged surface: 440.262  Negative charged surface: 169.234  Volume: 331.25
  Hydrophobic surface: 450.244  Hydrophilic surface: 159.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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.