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NCID-ZINC05188341

 MMsINC code: MMs02447080
Type: Ionized
Formula: C11H18N3O4+
SMILES:   O1C(C[NH2+]C)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O4/c1-6-5-14(11(17)13-10(6)16)9-3-7(15)8(18-9)4-12-2/h5,7-9,12,15H,3-4H2,1-2H3,(H,13,16,17)/p+1/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.49336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -0.238  SlogP: -1.8889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141736  Sterimol/B1: 2.22624  Sterimol/B2: 2.77654  Sterimol/B3: 4.16185
  Sterimol/B4: 7.60643  Sterimol/L: 12.6908 
 
 Surface and Volume Properties
  Accessible surface: 465.567  Positive charged surface: 344.859  Negative charged surface: 120.707  Volume: 237.125
  Hydrophobic surface: 240.199  Hydrophilic surface: 225.368
 
 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:


MMs02447079
NCID-ZINC05188341