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APOLLO-ZINC00132826

 MMsINC code: MMs00043368
Type: Neutral
Formula: C8H11N3O3
SMILES:   O=C(CCn1cc([N+](=O)[O-])nc1C)C
InChI:   InChI=1/C8H11N3O3/c1-6(12)3-4-10-5-8(11(13)14)9-7(10)2/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.19752  SlogP: 1.34522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901994  Sterimol/B1: 2.23707  Sterimol/B2: 3.0418  Sterimol/B3: 3.35058
  Sterimol/B4: 6.74926  Sterimol/L: 13.124 
 
 Surface and Volume Properties
  Accessible surface: 403.636  Positive charged surface: 210.906  Negative charged surface: 192.731  Volume: 179.125
  Hydrophobic surface: 234.777  Hydrophilic surface: 168.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.