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PUBCHEM-ZINC06069509

MMsINC code: MMs03522412

Type: Neutral
Formula: C10H15N3O4
SMILES:   O1C(CO)C(N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.18681  SlogP: -1.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135165  Sterimol/B1: 2.69148  Sterimol/B2: 3.58878  Sterimol/B3: 4.30151
  Sterimol/B4: 4.34531  Sterimol/L: 12.7955 
 
 Surface and Volume Properties
  Accessible surface: 436.975  Positive charged surface: 304.066  Negative charged surface: 132.909  Volume: 213.625
  Hydrophobic surface: 220.107  Hydrophilic surface: 216.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03522413
PUBCHEM-ZINC06069509