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ACROSORGANICS-ZINC00001084

MMsINC code: MMs00002586

Type: Neutral
Formula: C8H10N4O2
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)C)C
InChI:   InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-17.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -0.68833  SlogP: 0.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037233  Sterimol/B1: 2.5133  Sterimol/B2: 2.51336  Sterimol/B3: 3.85467
  Sterimol/B4: 5.51087  Sterimol/L: 10.4788 
 
 Surface and Volume Properties
  Accessible surface: 370.161  Positive charged surface: 308.949  Negative charged surface: 61.2126  Volume: 175.75
  Hydrophobic surface: 274.958  Hydrophilic surface: 95.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.