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ENAMINE-ZINC02645811

 MMsINC code: MMs01272057
Type: Neutral
Formula: C16H17N7O3+2
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)Nc1[nH+]c2c([nH]1)cccc2)C
InChI:   InChI=1/C16H15N7O3/c1-21-13-12(14(25)22(2)16(21)26)23(8-17-13)7-11(24)20-15-18-9-5-3-4-6-10(9)19-15/h3-6,8H,7H2,1-2H3,(H2,18,19,20,24)/p+2

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Potential Energy
Epot(MMFF94)=-20.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.358 g/mol  logS: -3.65742  SlogP: 0.1445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859763  Sterimol/B1: 2.40975  Sterimol/B2: 4.73143  Sterimol/B3: 5.63204
  Sterimol/B4: 5.66068  Sterimol/L: 16.2878 
 
 Surface and Volume Properties
  Accessible surface: 577.781  Positive charged surface: 440.335  Negative charged surface: 137.446  Volume: 314.25
  Hydrophobic surface: 353.45  Hydrophilic surface: 224.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 6
  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


MMs01272058
ENAMINE-ZINC02645811