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ASINEX-ZINC04161937

 MMsINC code: MMs00312999
Type: Neutral
Formula: C14H18N4O
SMILES:   O=C(N1CCN(CC1)C)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H18N4O/c1-17-6-8-18(9-7-17)14(19)10-13-15-11-4-2-3-5-12(11)16-13/h2-5H,6-10H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.325 g/mol  logS: -1.78474  SlogP: 0.87937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508961  Sterimol/B1: 2.521  Sterimol/B2: 3.25875  Sterimol/B3: 4.12648
  Sterimol/B4: 4.33945  Sterimol/L: 16.4274 
 
 Surface and Volume Properties
  Accessible surface: 495.201  Positive charged surface: 381.391  Negative charged surface: 113.81  Volume: 255.125
  Hydrophobic surface: 426.053  Hydrophilic surface: 69.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00313000
ASINEX-ZINC04161937