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CHEMBLOCK-ZINC00268805

 MMsINC code: MMs00503713
Type: Neutral
Formula: C11H11N5O2
SMILES:   OC(=O)c1ccccc1Nc1nc(ncc1)NN
InChI:   InChI=1/C11H11N5O2/c12-16-11-13-6-5-9(15-11)14-8-4-2-1-3-7(8)10(17)18/h1-6H,12H2,(H,17,18)(H2,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -2.49127  SlogP: 1.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106536  Sterimol/B1: 3.68353  Sterimol/B2: 3.85815  Sterimol/B3: 3.99112
  Sterimol/B4: 5.66729  Sterimol/L: 14.2334 
 
 Surface and Volume Properties
  Accessible surface: 450.132  Positive charged surface: 308.205  Negative charged surface: 141.926  Volume: 217.75
  Hydrophobic surface: 214.892  Hydrophilic surface: 235.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00503714
CHEMBLOCK-ZINC00268805