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IBS-ZINC05249055

 MMsINC code: MMs01934836
Type: Ionized
Formula: C12H11N6O3-
SMILES:   O=C1N=C(NC(N)=C1\C=N\Nc1ccc(cc1)C(=O)[O-])N
InChI:   InChI=1/C12H12N6O3/c13-9-8(10(19)17-12(14)16-9)5-15-18-7-3-1-6(2-4-7)11(20)21/h1-5,18H,(H,20,21)(H5,13,14,16,17,19)/p-1/b15-5+

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Potential Energy
Epot(MMFF94)=22.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.259 g/mol  logS: -2.54784  SlogP: -1.9374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237497  Sterimol/B1: 2.99184  Sterimol/B2: 3.15447  Sterimol/B3: 3.20828
  Sterimol/B4: 4.78778  Sterimol/L: 17.3647 
 
 Surface and Volume Properties
  Accessible surface: 509.244  Positive charged surface: 299.091  Negative charged surface: 210.153  Volume: 248.625
  Hydrophobic surface: 157.52  Hydrophilic surface: 351.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs01934835
IBS-ZINC05249055