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PUBCHEM-ZINC02047593

 MMsINC code: MMs02865472
Type: Neutral
Formula: C18H20N4O2
SMILES:   O(CC(C)C)c1cccc(-c2[nH]c3cc(ccc3n2)C(N)=N)c1O
InChI:   InChI=1/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -5.3623  SlogP: 3.25437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117029  Sterimol/B1: 2.3691  Sterimol/B2: 2.53563  Sterimol/B3: 3.73518
  Sterimol/B4: 7.17987  Sterimol/L: 19.7989 
 
 Surface and Volume Properties
  Accessible surface: 590.707  Positive charged surface: 384.842  Negative charged surface: 205.866  Volume: 314.125
  Hydrophobic surface: 367.305  Hydrophilic surface: 223.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02865473
PUBCHEM-ZINC02047593