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PUBCHEM-ZINC05676443

 MMsINC code: MMs03344273
Type: Neutral
Formula: C15H17N3O4
SMILES:   OC(=O)c1c2c(ncnc2NC(C(CC)C)C(O)=O)ccc1
InChI:   InChI=1/C15H17N3O4/c1-3-8(2)12(15(21)22)18-13-11-9(14(19)20)5-4-6-10(11)16-7-17-13/h4-8,12H,3H2,1-2H3,(H,19,20)(H,21,22)(H,16,17,18)/t8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -3.45335  SlogP: 2.2392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116997  Sterimol/B1: 3.38094  Sterimol/B2: 3.84516  Sterimol/B3: 4.60524
  Sterimol/B4: 6.0026  Sterimol/L: 14.7963 
 
 Surface and Volume Properties
  Accessible surface: 506.246  Positive charged surface: 314.355  Negative charged surface: 186.641  Volume: 275.625
  Hydrophobic surface: 267.512  Hydrophilic surface: 238.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03344274
PUBCHEM-ZINC05676443