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PUBCHEM-ZINC03870363

 MMsINC code: MMs03079506
Type: Neutral
Formula: C20H27N11O4
SMILES:   O=C(Nc1nc(n(c1)C)C(=O)NCCN(C)C)c1nc(NC(=O)c2nc(NC=O)cn2C)cn1
C
InChI:   InChI=1/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)

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Potential Energy
Epot(MMFF94)=51.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.509 g/mol  logS: -1.39118  SlogP: 0.329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00717412  Sterimol/B1: 3.07592  Sterimol/B2: 3.20751  Sterimol/B3: 6.24743
  Sterimol/B4: 7.93711  Sterimol/L: 22.8272 
 
 Surface and Volume Properties
  Accessible surface: 821.412  Positive charged surface: 676.406  Negative charged surface: 145.006  Volume: 438.625
  Hydrophobic surface: 497.991  Hydrophilic surface: 323.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03079507
PUBCHEM-ZINC03870363