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ACDBLOCKS-ZINC04234982

 MMsINC code: MMs00002287
Type: Neutral
Formula: C10H11N3
SMILES:   [nH]1nc(N)c(c1)-c1ccccc1C
InChI:   InChI=1/C10H11N3/c1-7-4-2-3-5-8(7)9-6-12-13-10(9)11/h2-6H,1H3,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -2.75336  SlogP: 1.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201616  Sterimol/B1: 2.14145  Sterimol/B2: 2.21712  Sterimol/B3: 4.48202
  Sterimol/B4: 5.82178  Sterimol/L: 10.9255 
 
 Surface and Volume Properties
  Accessible surface: 372.96  Positive charged surface: 224.501  Negative charged surface: 148.459  Volume: 174.625
  Hydrophobic surface: 229.126  Hydrophilic surface: 143.834
 
 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.