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NCID-ZINC05411310

 MMsINC code: MMs02460195
Type: Neutral
Formula: C13H19N3O3
SMILES:   O(NCC(O\N=C(\C)/c1ncccc1)=O)C(C)(C)C
InChI:   InChI=1/C13H19N3O3/c1-10(11-7-5-6-8-14-11)16-18-12(17)9-15-19-13(2,3)4/h5-8,15H,9H2,1-4H3/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -1.93682  SlogP: 1.6685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285113  Sterimol/B1: 1.969  Sterimol/B2: 3.58471  Sterimol/B3: 3.66374
  Sterimol/B4: 6.99916  Sterimol/L: 17.7809 
 
 Surface and Volume Properties
  Accessible surface: 549.575  Positive charged surface: 379.34  Negative charged surface: 170.235  Volume: 264.5
  Hydrophobic surface: 426.802  Hydrophilic surface: 122.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.