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APOLLO-ZINC04288515

 MMsINC code: MMs00058503
Type: Neutral
Formula: C9H8ClN3O4
SMILES:   ClC/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)/N
InChI:   InChI=1/C9H8ClN3O4/c10-5-8(11)12-17-9(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.633 g/mol  logS: -3.71584  SlogP: 1.2626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00495643  Sterimol/B1: 2.37341  Sterimol/B2: 2.37669  Sterimol/B3: 2.60527
  Sterimol/B4: 5.25371  Sterimol/L: 14.7191 
 
 Surface and Volume Properties
  Accessible surface: 445.004  Positive charged surface: 192.791  Negative charged surface: 252.213  Volume: 202.25
  Hydrophobic surface: 188.994  Hydrophilic surface: 256.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.