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AURORAFEINCHEMIE-ZINC02205070

 MMsINC code: MMs00452055
Type: Neutral
Formula: C13H14N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C13H14N4O4/c1-7(13(20)21)14-11(18)8(2)17-12(19)9-5-3-4-6-10(9)15-16-17/h3-8H,1-2H3,(H,14,18)(H,20,21)/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.279 g/mol  logS: -2.57755  SlogP: 1.1189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858033  Sterimol/B1: 2.16488  Sterimol/B2: 3.35479  Sterimol/B3: 4.60446
  Sterimol/B4: 6.54969  Sterimol/L: 16.3919 
 
 Surface and Volume Properties
  Accessible surface: 506.69  Positive charged surface: 282.842  Negative charged surface: 223.849  Volume: 256.375
  Hydrophobic surface: 312.429  Hydrophilic surface: 194.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00452056
AURORAFEINCHEMIE-ZINC02205070