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PUBCHEM-ZINC05116760

 MMsINC code: MMs03204440
Type: Neutral
Formula: C17H24N6O4
SMILES:   O=C1NC(CC1)C(=O)NC(=O)C1N(CCC1)C(=O)C(N)Cc1n(cnc1)C
InChI:   InChI=1/C17H24N6O4/c1-22-9-19-8-10(22)7-11(18)17(27)23-6-2-3-13(23)16(26)21-15(25)12-4-5-14(24)20-12/h8-9,11-13H,2-7,18H2,1H3,(H,20,24)(H,21,25,26)/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=98.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.417 g/mol  logS: -1.34636  SlogP: -1.43853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740385  Sterimol/B1: 2.54097  Sterimol/B2: 4.60039  Sterimol/B3: 5.64721
  Sterimol/B4: 5.73408  Sterimol/L: 18.3595 
 
 Surface and Volume Properties
  Accessible surface: 628.378  Positive charged surface: 462.364  Negative charged surface: 166.014  Volume: 346.75
  Hydrophobic surface: 401.834  Hydrophilic surface: 226.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03204441
PUBCHEM-ZINC05116760