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CHEMBLOCK-ZINC01430471

 MMsINC code: MMs00523509
Type: Ionized
Formula: C12H19N4O4-
SMILES:   O=C1N(C2N(CCCC(=O)[O-])C(=O)NC2N1CC)CC
InChI:   InChI=1/C12H20N4O4/c1-3-14-9-10(15(4-2)12(14)20)16(11(19)13-9)7-5-6-8(17)18/h9-10H,3-7H2,1-2H3,(H,13,19)(H,17,18)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=6.21137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -0.35369  SlogP: -1.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153093  Sterimol/B1: 3.20526  Sterimol/B2: 3.54352  Sterimol/B3: 4.991
  Sterimol/B4: 6.5518  Sterimol/L: 14.8519 
 
 Surface and Volume Properties
  Accessible surface: 506.158  Positive charged surface: 325.603  Negative charged surface: 180.555  Volume: 263.75
  Hydrophobic surface: 261.161  Hydrophilic surface: 244.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00523508
CHEMBLOCK-ZINC01430471