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NCID-ZINC05807776

 MMsINC code: MMs02498045
Type: Ionized
Formula: C12H20N3O4+
SMILES:   O1C(CO)C([NH2+]CC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H19N3O4/c1-3-13-8-4-10(19-9(8)6-16)15-5-7(2)11(17)14-12(15)18/h5,8-10,13,16H,3-4,6H2,1-2H3,(H,14,17,18)/p+1/t8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.04311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -0.56521  SlogP: -1.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148484  Sterimol/B1: 2.35531  Sterimol/B2: 3.33465  Sterimol/B3: 4.18451
  Sterimol/B4: 8.07443  Sterimol/L: 12.5399 
 
 Surface and Volume Properties
  Accessible surface: 488.293  Positive charged surface: 349.073  Negative charged surface: 139.22  Volume: 251.375
  Hydrophobic surface: 310.045  Hydrophilic surface: 178.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02498044
NCID-ZINC05807776