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ASINEX-ZINC01791785

 MMsINC code: MMs00257560
Type: Neutral
Formula: C11H16N4O2
SMILES:   O=C(NCCCNC)c1ccc(nc1)\C=N\O
InChI:   InChI=1/C11H16N4O2/c1-12-5-2-6-13-11(16)9-3-4-10(8-15-17)14-7-9/h3-4,7-8,12,17H,2,5-6H2,1H3,(H,13,16)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -0.21583  SlogP: 0.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103967  Sterimol/B1: 2.36155  Sterimol/B2: 2.45311  Sterimol/B3: 3.75501
  Sterimol/B4: 5.11826  Sterimol/L: 17.8967 
 
 Surface and Volume Properties
  Accessible surface: 503.441  Positive charged surface: 379.742  Negative charged surface: 123.699  Volume: 233
  Hydrophobic surface: 314.327  Hydrophilic surface: 189.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00257561
ASINEX-ZINC01791785