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PUBCHEM-ZINC05941253

 MMsINC code: MMs03454318
Type: Ionized
Formula: C11H11N6O3-
SMILES:   O1C(CO)C(C#N)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H11N6O3/c12-1-5-6(2-18)20-11(8(5)19)17-4-16-7-9(13)14-3-15-10(7)17/h3-6,8,11,18H,2H2,(H2,13,14,15)/q-1/t5-,6+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.248 g/mol  logS: -1.37059  SlogP: -0.667416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112149  Sterimol/B1: 3.00891  Sterimol/B2: 3.3536  Sterimol/B3: 4.86151
  Sterimol/B4: 5.54062  Sterimol/L: 13.4816 
 
 Surface and Volume Properties
  Accessible surface: 457.352  Positive charged surface: 297.183  Negative charged surface: 160.169  Volume: 233.5
  Hydrophobic surface: 158.001  Hydrophilic surface: 299.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  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:


MMs03454317
PUBCHEM-ZINC05941253