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CHEMDIV-ZINC05182951

 MMsINC code: MMs00994364
Type: Ionized
Formula: C20H17N4O3-
SMILES:   O=C1CN(C(N)=C1c1nc2c(n1C)cccc2)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C20H18N4O3/c1-11-7-8-12(20(26)27)9-15(11)24-10-16(25)17(18(24)21)19-22-13-5-3-4-6-14(13)23(19)2/h3-9H,10,21H2,1-2H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.381 g/mol  logS: -4.42451  SlogP: 1.32102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620463  Sterimol/B1: 2.28312  Sterimol/B2: 2.64244  Sterimol/B3: 5.01019
  Sterimol/B4: 6.83331  Sterimol/L: 17.9574 
 
 Surface and Volume Properties
  Accessible surface: 592.145  Positive charged surface: 342.404  Negative charged surface: 249.741  Volume: 333.875
  Hydrophobic surface: 407.831  Hydrophilic surface: 184.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00994363
CHEMDIV-ZINC05182951