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PUBCHEM-ZINC06425426

 MMsINC code: MMs03724946
Type: Ionized
Formula: C11H18N3O4+
SMILES:   O1C(C[NH3+])C(O)CC1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O4/c1-2-6-5-14(11(17)13-10(6)16)9-3-7(15)8(4-12)18-9/h5,7-9,15H,2-4,12H2,1H3,(H,13,16,17)/p+1/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.26891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -0.67764  SlogP: -1.4501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127267  Sterimol/B1: 2.39112  Sterimol/B2: 3.80279  Sterimol/B3: 4.75898
  Sterimol/B4: 4.82043  Sterimol/L: 13.6754 
 
 Surface and Volume Properties
  Accessible surface: 466.45  Positive charged surface: 353.951  Negative charged surface: 112.499  Volume: 234.5
  Hydrophobic surface: 224.322  Hydrophilic surface: 242.128
 
 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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MMs03724945
PUBCHEM-ZINC06425426