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CHEMDIV-ZINC04193901

 MMsINC code: MMs00932188
Type: Neutral
Formula: C16H20N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)C1=NNC(=O)c2c1cccc2
InChI:   InChI=1/C16H20N4O3/c21-15-13-5-2-1-4-12(13)14(18-19-15)16(22)17-6-3-7-20-8-10-23-11-9-20/h1-2,4-5H,3,6-11H2,(H,17,22)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -2.75516  SlogP: -0.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199885  Sterimol/B1: 2.53458  Sterimol/B2: 2.98863  Sterimol/B3: 3.32776
  Sterimol/B4: 6.70537  Sterimol/L: 18.5685 
 
 Surface and Volume Properties
  Accessible surface: 569.016  Positive charged surface: 415.563  Negative charged surface: 153.454  Volume: 295
  Hydrophobic surface: 416.647  Hydrophilic surface: 152.369
 
 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


MMs00932189
CHEMDIV-ZINC04193901