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PUBCHEM-ZINC06119300

 MMsINC code: MMs03548276
Type: Ionized
Formula: C8H13N6O2+
SMILES:   O=C1NC(=Nc2n(cnc12)COCC[NH3+])N
InChI:   InChI=1/C8H12N6O2/c9-1-2-16-4-14-3-11-5-6(14)12-8(10)13-7(5)15/h3H,1-2,4,9H2,(H3,10,12,13,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.849435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.232 g/mol  logS: -0.61618  SlogP: -1.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298137  Sterimol/B1: 2.49107  Sterimol/B2: 2.88412  Sterimol/B3: 3.44013
  Sterimol/B4: 6.06398  Sterimol/L: 13.3986 
 
 Surface and Volume Properties
  Accessible surface: 443.552  Positive charged surface: 353.132  Negative charged surface: 90.42  Volume: 201.125
  Hydrophobic surface: 168.514  Hydrophilic surface: 275.038
 
 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:


MMs03548275
PUBCHEM-ZINC06119300