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MDPI-ZINC03843405

 MMsINC code: MMs02176831
Type: Neutral
Formula: C13H13N5O4
SMILES:   O(C(=O)c1cc(cc(c1)C(OC)=O)-c1nc(nc(n1)N)N)C
InChI:   InChI=1/C13H13N5O4/c1-21-10(19)7-3-6(4-8(5-7)11(20)22-2)9-16-12(14)18-13(15)17-9/h3-5H,1-2H3,(H4,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.278 g/mol  logS: -4.54456  SlogP: 0.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00723716  Sterimol/B1: 2.04216  Sterimol/B2: 2.37557  Sterimol/B3: 2.37605
  Sterimol/B4: 9.60692  Sterimol/L: 13.8449 
 
 Surface and Volume Properties
  Accessible surface: 553.568  Positive charged surface: 405.408  Negative charged surface: 142.196  Volume: 267
  Hydrophobic surface: 271.872  Hydrophilic surface: 281.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.