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ASINEX-ZINC00307840

 MMsINC code: MMs00115331
Type: Neutral
Formula: C12H20N4O
SMILES:   OC(CNc1ccc(cc1C)C)CNC(N)=N
InChI:   InChI=1/C12H20N4O/c1-8-3-4-11(9(2)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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3107 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: 0.0212928  Sterimol/B1: 2.51094  Sterimol/B2: 2.94053  Sterimol/B3: 3.30294
  Sterimol/B4: 5.80131  Sterimol/L: 16.8658 
 
 Surface and Volume Properties
  Accessible surface: 503.866  Positive charged surface: 347.315  Negative charged surface: 156.551  Volume: 244.375
  Hydrophobic surface: 312.503  Hydrophilic surface: 191.363
 
 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


MMs00115332
ASINEX-ZINC00307840