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CHEMDIV-ZINC04193363

 MMsINC code: MMs00932064
Type: Neutral
Formula: C16H18N4O3
SMILES:   O=C1N(c2n(-c3c1cccc3)c(nn2)CCC(O)=O)CC(C)C
InChI:   InChI=1/C16H18N4O3/c1-10(2)9-19-15(23)11-5-3-4-6-12(11)20-13(7-8-14(21)22)17-18-16(19)20/h3-6,10H,7-9H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.99685  SlogP: 1.90067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848796  Sterimol/B1: 2.65135  Sterimol/B2: 3.35394  Sterimol/B3: 3.55137
  Sterimol/B4: 7.82593  Sterimol/L: 14.9698 
 
 Surface and Volume Properties
  Accessible surface: 531.159  Positive charged surface: 316.854  Negative charged surface: 214.305  Volume: 289.25
  Hydrophobic surface: 328.353  Hydrophilic surface: 202.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00932065
CHEMDIV-ZINC04193363