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IBS-ZINC01868681

 MMsINC code: MMs01779240
Type: Neutral
Formula: C20H18N10O4
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C\c2ccccc2O)c1CNc1ccccc1C(=O)N
InChI:   InChI=1/C20H18N10O4/c21-17-19(28-34-27-17)30-14(10-23-13-7-3-2-6-12(13)18(22)32)16(25-29-30)20(33)26-24-9-11-5-1-4-8-15(11)31/h1-9,23,31H,10H2,(H2,21,27)(H2,22,32)(H,26,33)/b24-9+

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Potential Energy
Epot(MMFF94)=125.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.43 g/mol  logS: -3.95526  SlogP: 0.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876277  Sterimol/B1: 4.79605  Sterimol/B2: 4.91125  Sterimol/B3: 7.02353
  Sterimol/B4: 7.09924  Sterimol/L: 18.1682 
 
 Surface and Volume Properties
  Accessible surface: 728.422  Positive charged surface: 433.422  Negative charged surface: 295.001  Volume: 394.25
  Hydrophobic surface: 345.749  Hydrophilic surface: 382.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01779241
IBS-ZINC01868681