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PUBCHEM-ZINC05426365

 MMsINC code: MMs03267024
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1NC2C(N1)CNC2CCC(O)=O
InChI:   InChI=1/C8H13N3O3/c12-6(13)2-1-4-7-5(3-9-4)10-8(14)11-7/h4-5,7,9H,1-3H2,(H,12,13)(H2,10,11,14)/t4-,5-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: 0.25152  SlogP: -1.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128507  Sterimol/B1: 2.41315  Sterimol/B2: 2.42884  Sterimol/B3: 4.07848
  Sterimol/B4: 6.05556  Sterimol/L: 11.8798 
 
 Surface and Volume Properties
  Accessible surface: 377.689  Positive charged surface: 275.05  Negative charged surface: 102.639  Volume: 176
  Hydrophobic surface: 158.477  Hydrophilic surface: 219.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.