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NCID-ZINC01703372

 MMsINC code: MMs02332427
Type: Neutral
Formula: C13H18N4O3
SMILES:   Oc1ccccc1\C=N\C(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C13H18N4O3/c14-13(15)16-7-3-5-10(12(19)20)17-8-9-4-1-2-6-11(9)18/h1-2,4,6,8,10,18H,3,5,7H2,(H,19,20)(H4,14,15,16)/b17-8+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -1.84373  SlogP: 0.52757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112785  Sterimol/B1: 3.07027  Sterimol/B2: 3.8437  Sterimol/B3: 3.97228
  Sterimol/B4: 8.74605  Sterimol/L: 14.6313 
 
 Surface and Volume Properties
  Accessible surface: 531.604  Positive charged surface: 360.263  Negative charged surface: 171.34  Volume: 265.75
  Hydrophobic surface: 259.467  Hydrophilic surface: 272.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.