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APOLLO-ZINC00168379

 MMsINC code: MMs00048346
Type: Neutral
Formula: C7H7N3
SMILES:   [nH]1c2cc(N)ccc2nc1
InChI:   InChI=1/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.52546  SlogP: 1.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11751e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0983  Sterimol/B3: 3.11131
  Sterimol/B4: 4.77565  Sterimol/L: 10.4578 
 
 Surface and Volume Properties
  Accessible surface: 304.182  Positive charged surface: 210.002  Negative charged surface: 94.1805  Volume: 129.125
  Hydrophobic surface: 188.102  Hydrophilic surface: 116.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.