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PUBCHEM-ZINC05829141

 MMsINC code: MMs03404373
Type: Tautomer
Formula: C13H18N5O3+
SMILES:   O=C1NC(=O)NC(=O)C1/C(=N\CCC[n+]1cc[nH]c1)/CC
InChI:   InChI=1/C13H17N5O3/c1-2-9(10-11(19)16-13(21)17-12(10)20)15-4-3-6-18-7-5-14-8-18/h5,7-8,10H,2-4,6H2,1H3,(H2,16,17,19,20,21)/p+1/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.44878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.319 g/mol  logS: -1.38947  SlogP: -0.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103937  Sterimol/B1: 2.04623  Sterimol/B2: 2.12051  Sterimol/B3: 4.94449
  Sterimol/B4: 7.50311  Sterimol/L: 15.1796 
 
 Surface and Volume Properties
  Accessible surface: 524.845  Positive charged surface: 399.313  Negative charged surface: 125.532  Volume: 266.625
  Hydrophobic surface: 222.927  Hydrophilic surface: 301.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs03404372
PUBCHEM-ZINC05829141