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NCID-ZINC01674975

 MMsINC code: MMs02310358
Type: Ionized
Formula: C11H16N3O2+
SMILES:   O=C(N(Cc1ccccc1)C(=O)N)CC[NH3+]
InChI:   InChI=1/C11H15N3O2/c12-7-6-10(15)14(11(13)16)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H2,13,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.96769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.268 g/mol  logS: -1.30843  SlogP: -0.0077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902731  Sterimol/B1: 2.39465  Sterimol/B2: 2.88871  Sterimol/B3: 4.25735
  Sterimol/B4: 6.01825  Sterimol/L: 13.8931 
 
 Surface and Volume Properties
  Accessible surface: 447.643  Positive charged surface: 315.498  Negative charged surface: 132.145  Volume: 221.875
  Hydrophobic surface: 255.758  Hydrophilic surface: 191.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs02310357
NCID-ZINC01674975