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APOLLO-ZINC04013991

 MMsINC code: MMs00056688
Type: Neutral
Formula: C7H7N3O3
SMILES:   O=C(N)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C7H7N3O3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H,8H2,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -2.14811  SlogP: 0.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000813489  Sterimol/B1: 2.10269  Sterimol/B2: 2.13562  Sterimol/B3: 3.32628
  Sterimol/B4: 5.21547  Sterimol/L: 10.6118 
 
 Surface and Volume Properties
  Accessible surface: 342.227  Positive charged surface: 169.889  Negative charged surface: 172.339  Volume: 149.25
  Hydrophobic surface: 112.801  Hydrophilic surface: 229.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.