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PUBCHEM-ZINC00228850

 MMsINC code: MMs02642623
Type: Neutral
Formula: C17H17N5O
SMILES:   O=C(N\N=C\c1ccc(cc1)CC)Cn1nnc2c1cccc2
InChI:   InChI=1/C17H17N5O/c1-2-13-7-9-14(10-8-13)11-18-20-17(23)12-22-16-6-4-3-5-15(16)19-21-22/h3-11H,2,12H2,1H3,(H,20,23)/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.357 g/mol  logS: -4.21952  SlogP: 2.41037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426196  Sterimol/B1: 2.47582  Sterimol/B2: 3.44305  Sterimol/B3: 4.47213
  Sterimol/B4: 6.17877  Sterimol/L: 18.3679 
 
 Surface and Volume Properties
  Accessible surface: 595.22  Positive charged surface: 340.446  Negative charged surface: 254.774  Volume: 300.75
  Hydrophobic surface: 433.037  Hydrophilic surface: 162.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02642624
PUBCHEM-ZINC00228850