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CHEMBLOCK-ZINC00117641

 MMsINC code: MMs00500085
Type: Neutral
Formula: C12H11N5O3
SMILES:   o1nc(-c2nc3c(n2CCC(O)=O)cccc3)c(n1)N
InChI:   InChI=1/C12H11N5O3/c13-11-10(15-20-16-11)12-14-7-3-1-2-4-8(7)17(12)6-5-9(18)19/h1-4H,5-6H2,(H2,13,16)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.252 g/mol  logS: -2.90212  SlogP: 1.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611941  Sterimol/B1: 2.79355  Sterimol/B2: 3.00754  Sterimol/B3: 4.86222
  Sterimol/B4: 6.95407  Sterimol/L: 12.0316 
 
 Surface and Volume Properties
  Accessible surface: 467.611  Positive charged surface: 279.283  Negative charged surface: 188.328  Volume: 235.25
  Hydrophobic surface: 213.189  Hydrophilic surface: 254.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00500086
CHEMBLOCK-ZINC00117641