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PUBCHEM-ZINC05927498

 MMsINC code: MMs03447501
Type: Ionized
Formula: C20H17N4O3-
SMILES:   O=C(N\N=C\c1ccccc1C(=O)[O-])c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H18N4O3/c1-12-7-8-14(9-13(12)2)17-10-18(23-22-17)19(25)24-21-11-15-5-3-4-6-16(15)20(26)27/h3-11H,1-2H3,(H,22,23)(H,24,25)(H,26,27)/p-1/b21-11+

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Potential Energy
Epot(MMFF94)=73.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.381 g/mol  logS: -5.69998  SlogP: 1.82094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00344005  Sterimol/B1: 2.37036  Sterimol/B2: 2.5783  Sterimol/B3: 3.60339
  Sterimol/B4: 5.70194  Sterimol/L: 21.2157 
 
 Surface and Volume Properties
  Accessible surface: 643.344  Positive charged surface: 330.207  Negative charged surface: 313.137  Volume: 342.875
  Hydrophobic surface: 425.979  Hydrophilic surface: 217.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03447500
PUBCHEM-ZINC05927498