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NCID-ZINC05542406

 MMsINC code: MMs02472618
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)cccc2
InChI:   InChI=1/C12H14N2O4/c15-5-9-10(16)11(17)12(18-9)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10+,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.26318  SlogP: -0.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644802  Sterimol/B1: 3.17056  Sterimol/B2: 3.4614  Sterimol/B3: 3.78453
  Sterimol/B4: 4.97361  Sterimol/L: 13.3659 
 
 Surface and Volume Properties
  Accessible surface: 442.786  Positive charged surface: 289.721  Negative charged surface: 153.066  Volume: 223.25
  Hydrophobic surface: 268.457  Hydrophilic surface: 174.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02472619
NCID-ZINC05542406