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ENAMINE-ZINC03184038

 MMsINC code: MMs01298739
Type: Ionized
Formula: C10H15N6O2+
SMILES:   O=C1N(C)C(=O)N(c2ncc(nc12)NCC[NH3+])C
InChI:   InChI=1/C10H14N6O2/c1-15-8-7(9(17)16(2)10(15)18)14-6(5-13-8)12-4-3-11/h5H,3-4,11H2,1-2H3,(H,12,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.27 g/mol  logS: 0.55149  SlogP: -1.2278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155563  Sterimol/B1: 1.969  Sterimol/B2: 2.38204  Sterimol/B3: 2.38252
  Sterimol/B4: 7.16016  Sterimol/L: 15.0402 
 
 Surface and Volume Properties
  Accessible surface: 474.172  Positive charged surface: 404.555  Negative charged surface: 69.6161  Volume: 231
  Hydrophobic surface: 249.916  Hydrophilic surface: 224.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01298738
ENAMINE-ZINC03184038