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PUBCHEM-ZINC03951736

 MMsINC code: MMs03085052
Type: Neutral
Formula: C17H23N5O4
SMILES:   O=C1N(CCC1NC(=O)NCCC(OCC)=O)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.402 g/mol  logS: -2.91556  SlogP: 0.32837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325816  Sterimol/B1: 2.23407  Sterimol/B2: 3.77129  Sterimol/B3: 4.50428
  Sterimol/B4: 7.25201  Sterimol/L: 21.6087 
 
 Surface and Volume Properties
  Accessible surface: 655.122  Positive charged surface: 448.944  Negative charged surface: 206.178  Volume: 336.375
  Hydrophobic surface: 386.447  Hydrophilic surface: 268.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03085053
PUBCHEM-ZINC03951736