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CHEMDIV-ZINC06738757

 MMsINC code: MMs01007089
Type: Ionized
Formula: C16H20N3O3-
SMILES:   o1c2ncnc(NC3CCCC(C)C3C)c2c(C(=O)[O-])c1C
InChI:   InChI=1/C16H21N3O3/c1-8-5-4-6-11(9(8)2)19-14-13-12(16(20)21)10(3)22-15(13)18-7-17-14/h7-9,11H,4-6H2,1-3H3,(H,20,21)(H,17,18,19)/p-1/t8-,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=2.84849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -5.33666  SlogP: 2.13132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118386  Sterimol/B1: 3.58454  Sterimol/B2: 3.90168  Sterimol/B3: 4.41366
  Sterimol/B4: 6.17455  Sterimol/L: 14.9712 
 
 Surface and Volume Properties
  Accessible surface: 516.615  Positive charged surface: 351.816  Negative charged surface: 160.229  Volume: 287.875
  Hydrophobic surface: 331.34  Hydrophilic surface: 185.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01007088
CHEMDIV-ZINC06738757