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PUBCHEM-ZINC05274493

 MMsINC code: MMs03229517
Type: Neutral
Formula: C12H13N5O
SMILES:   O=C1N(N)C(=NC(=C1)C)N\N=C\c1ccccc1
InChI:   InChI=1/C12H13N5O/c1-9-7-11(18)17(13)12(15-9)16-14-8-10-5-3-2-4-6-10/h2-8H,13H2,1H3,(H,15,16)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.27 g/mol  logS: -2.80105  SlogP: 0.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051171  Sterimol/B1: 1.969  Sterimol/B2: 2.10321  Sterimol/B3: 2.50405
  Sterimol/B4: 7.60053  Sterimol/L: 14.7747 
 
 Surface and Volume Properties
  Accessible surface: 481.062  Positive charged surface: 294.275  Negative charged surface: 186.787  Volume: 231
  Hydrophobic surface: 324.49  Hydrophilic surface: 156.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.