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PUBCHEM-ZINC04827735

 MMsINC code: MMs03176305
Type: Neutral
Formula: C16H21N5
SMILES:   n1c2c(cccc2)c(NCCCN(C)C)c2c1n(nc2)C
InChI:   InChI=1/C16H21N5/c1-20(2)10-6-9-17-15-12-7-4-5-8-14(12)19-16-13(15)11-18-21(16)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.379 g/mol  logS: -3.28333  SlogP: 2.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563152  Sterimol/B1: 2.43384  Sterimol/B2: 3.29637  Sterimol/B3: 3.66796
  Sterimol/B4: 9.6356  Sterimol/L: 15.2528 
 
 Surface and Volume Properties
  Accessible surface: 558.926  Positive charged surface: 447.416  Negative charged surface: 102.297  Volume: 293.25
  Hydrophobic surface: 500.067  Hydrophilic surface: 58.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03176306
PUBCHEM-ZINC04827735