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NANOSIN-ZINC00231552

 MMsINC code: MMs02190952
Type: Neutral
Formula: C8H13N3O4
SMILES:   O=C1NC(=O)NC=C1N(CCO)CCO
InChI:   InChI=1/C8H13N3O4/c12-3-1-11(2-4-13)6-5-9-8(15)10-7(6)14/h5,12-13H,1-4H2,(H2,9,10,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: 0.02859  SlogP: -2.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284516  Sterimol/B1: 2.41333  Sterimol/B2: 3.68606  Sterimol/B3: 4.80218
  Sterimol/B4: 5.15294  Sterimol/L: 10.7894 
 
 Surface and Volume Properties
  Accessible surface: 398.275  Positive charged surface: 300.095  Negative charged surface: 98.1809  Volume: 188
  Hydrophobic surface: 156.782  Hydrophilic surface: 241.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.