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PUBCHEM-ZINC06933102

 MMsINC code: MMs03906461
Type: Ionized
Formula: C13H18N6O4
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NC=[N+](C)C)c2nc1
InChI:   InChI=1/C13H17N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-21H,3H2,1-2H3/q-1/p+1/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -1.37608  SlogP: -1.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452872  Sterimol/B1: 2.06758  Sterimol/B2: 3.61548  Sterimol/B3: 4.1141
  Sterimol/B4: 6.86935  Sterimol/L: 17.2089 
 
 Surface and Volume Properties
  Accessible surface: 556.287  Positive charged surface: 440.714  Negative charged surface: 115.573  Volume: 286.875
  Hydrophobic surface: 289.462  Hydrophilic surface: 266.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03906460
PUBCHEM-ZINC06933102