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IBS-ZINC02130264

 MMsINC code: MMs01792620
Type: Neutral
Formula: C14H16N4O4
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1c([O-])c([nH+]cc1CO)C
InChI:   InChI=1/C14H16N4O4/c1-6-13(20)10(7(4-19)3-15-6)12-11-8(16-5-17-11)2-9(18-12)14(21)22/h3,5,9,12,18-20H,2,4H2,1H3,(H,16,17)(H,21,22)/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -0.68343  SlogP: 0.21849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156334  Sterimol/B1: 2.4177  Sterimol/B2: 2.52426  Sterimol/B3: 4.23635
  Sterimol/B4: 9.58597  Sterimol/L: 12.7251 
 
 Surface and Volume Properties
  Accessible surface: 484.731  Positive charged surface: 366.418  Negative charged surface: 118.313  Volume: 262.25
  Hydrophobic surface: 239.84  Hydrophilic surface: 244.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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.