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MAYBRIDGE-ZINC04334664

 MMsINC code: MMs02167758
Type: Neutral
Formula: C12H20N6O
SMILES:   OCCCCCNCCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.333 g/mol  logS: -1.5678  SlogP: 0.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360465  Sterimol/B1: 2.45859  Sterimol/B2: 2.61533  Sterimol/B3: 3.90307
  Sterimol/B4: 6.6267  Sterimol/L: 19.1215 
 
 Surface and Volume Properties
  Accessible surface: 549.953  Positive charged surface: 461.422  Negative charged surface: 88.5305  Volume: 261.625
  Hydrophobic surface: 320.343  Hydrophilic surface: 229.61
 
 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


MMs02167759
MAYBRIDGE-ZINC04334664