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PUBCHEM-ZINC05389889

 MMsINC code: MMs03255613
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(n2cc(c3c2ncnc3N)C(=O)N)C(O)CC1CO
InChI:   InChI=1/C12H15N5O4/c13-9-8-6(10(14)20)2-17(11(8)16-4-15-9)12-7(19)1-5(3-18)21-12/h2,4-5,7,12,18-19H,1,3H2,(H2,14,20)(H2,13,15,16)/t5-,7-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.96187  SlogP: -1.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940912  Sterimol/B1: 3.32654  Sterimol/B2: 4.41753  Sterimol/B3: 4.56852
  Sterimol/B4: 6.408  Sterimol/L: 13.7933 
 
 Surface and Volume Properties
  Accessible surface: 497.385  Positive charged surface: 374.419  Negative charged surface: 117.754  Volume: 253
  Hydrophobic surface: 174.665  Hydrophilic surface: 322.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.