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IBS-ZINC02090323

 MMsINC code: MMs01782060
Type: Ionized
Formula: C13H21N5O5
SMILES:   O=C1N(CC[NH2+]C(C[O-])(CO)CO)C(=O)N(c2ncn(c12)C)C
InChI:   InChI=1/C13H20N5O5/c1-16-8-14-10-9(16)11(22)18(12(23)17(10)2)4-3-15-13(5-19,6-20)7-21/h8,15,19-20H,3-7H2,1-2H3/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.81141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.341 g/mol  logS: 0.10522  SlogP: -2.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825085  Sterimol/B1: 1.969  Sterimol/B2: 3.53548  Sterimol/B3: 4.26835
  Sterimol/B4: 8.24138  Sterimol/L: 15.6404 
 
 Surface and Volume Properties
  Accessible surface: 553.121  Positive charged surface: 424.035  Negative charged surface: 129.086  Volume: 295.25
  Hydrophobic surface: 327.223  Hydrophilic surface: 225.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs01782059
IBS-ZINC02090323