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MDPI-ZINC03850825

 MMsINC code: MMs02182963
Type: Neutral
Formula: C12H8N4O3
SMILES:   O=C1Nc2cc([N+](=O)[O-])ccc2Nc2ncccc12
InChI:   InChI=1/C12H8N4O3/c17-12-8-2-1-5-13-11(8)14-9-4-3-7(16(18)19)6-10(9)15-12/h1-6H,(H,13,14)(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.221 g/mol  logS: -3.17304  SlogP: 2.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968515  Sterimol/B1: 2.10789  Sterimol/B2: 4.04435  Sterimol/B3: 4.45288
  Sterimol/B4: 4.65466  Sterimol/L: 13.3123 
 
 Surface and Volume Properties
  Accessible surface: 428.651  Positive charged surface: 224.871  Negative charged surface: 203.78  Volume: 213.5
  Hydrophobic surface: 240.833  Hydrophilic surface: 187.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.