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MAYBRIDGE-ZINC04334664

 MMsINC code: MMs02167759
Type: Ionized
Formula: C12H21N6O+
SMILES:   OCCCCC[NH2+]CCn1c2ncnc(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.341 g/mol  logS: -1.54341  SlogP: -0.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319875  Sterimol/B1: 2.43596  Sterimol/B2: 2.44638  Sterimol/B3: 3.89271
  Sterimol/B4: 6.6815  Sterimol/L: 18.7569 
 
 Surface and Volume Properties
  Accessible surface: 547.898  Positive charged surface: 461.172  Negative charged surface: 86.7263  Volume: 265.875
  Hydrophobic surface: 307.037  Hydrophilic surface: 240.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02167758
MAYBRIDGE-ZINC04334664