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ASINEX-ZINC05003988

 MMsINC code: MMs00433500
Type: Neutral
Formula: C12H20N4O
SMILES:   OC(CNc1cc(ccc1C)C)CNC(N)=N
InChI:   InChI=1/C12H20N4O/c1-8-3-4-9(2)11(5-8)15-6-10(17)7-16-12(13)14/h3-5,10,15,17H,6-7H2,1-2H3,(H4,13,14,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.319 g/mol  logS: -1.93373  SlogP: 0.55931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257653  Sterimol/B1: 1.98749  Sterimol/B2: 2.52757  Sterimol/B3: 3.24796
  Sterimol/B4: 7.66333  Sterimol/L: 15.5149 
 
 Surface and Volume Properties
  Accessible surface: 504.787  Positive charged surface: 346.791  Negative charged surface: 157.996  Volume: 244
  Hydrophobic surface: 314.875  Hydrophilic surface: 189.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00433501
ASINEX-ZINC05003988