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PUBCHEM-ZINC05695848

 MMsINC code: MMs03351556
Type: Neutral
Formula: C19H20N5O4+
SMILES:   O=C1N(CCC(OC)=O)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1)C)C
InChI:   InChI=1/C19H19N5O4/c1-12-11-23-15-16(20-18(23)24(12)13-7-5-4-6-8-13)21(2)19(27)22(17(15)26)10-9-14(25)28-3/h4-8,11H,9-10H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=59.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.4 g/mol  logS: -3.77817  SlogP: 1.42762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039597  Sterimol/B1: 2.21895  Sterimol/B2: 2.64795  Sterimol/B3: 4.34299
  Sterimol/B4: 8.90873  Sterimol/L: 19.6333 
 
 Surface and Volume Properties
  Accessible surface: 638.256  Positive charged surface: 463.708  Negative charged surface: 174.548  Volume: 350.125
  Hydrophobic surface: 482.947  Hydrophilic surface: 155.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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.