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ASINEX-ZINC00040448

MMsINC code: MMs00062561

Type: Neutral
Formula: C11H14N4O4
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(OCC)=O)C
InChI:   InChI=1/C11H14N4O4/c1-4-19-7(16)5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-13.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -1.42371  SlogP: 0.3544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660009  Sterimol/B1: 2.99064  Sterimol/B2: 3.80763  Sterimol/B3: 4.38103
  Sterimol/B4: 5.48604  Sterimol/L: 14.6062 
 
 Surface and Volume Properties
  Accessible surface: 479.177  Positive charged surface: 374.577  Negative charged surface: 104.6  Volume: 236.375
  Hydrophobic surface: 337.909  Hydrophilic surface: 141.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.