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PUBCHEM-ZINC05965267

 MMsINC code: MMs03465561
Type: Neutral
Formula: C12H19N4O3+
SMILES:   O(CCC)c1[n+](c2c([nH]1)N(C)C(=O)N(C)C2=O)CC
InChI:   InChI=1/C12H18N4O3/c1-5-7-19-11-13-9-8(16(11)6-2)10(17)15(4)12(18)14(9)3/h5-7H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -2.17225  SlogP: 1.0191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395525  Sterimol/B1: 2.60361  Sterimol/B2: 2.91485  Sterimol/B3: 4.18004
  Sterimol/B4: 6.86037  Sterimol/L: 15.1694 
 
 Surface and Volume Properties
  Accessible surface: 501.826  Positive charged surface: 409.089  Negative charged surface: 92.7371  Volume: 253.625
  Hydrophobic surface: 353.211  Hydrophilic surface: 148.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.