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OAKWOOD-ZINC02541362

 MMsINC code: MMs02545614
Type: Neutral
Formula: C11H12N4O3
SMILES:   OC(=O)c1n(cc(NC(=O)c2nccn2C)c1)C
InChI:   InChI=1/C11H12N4O3/c1-14-4-3-12-9(14)10(16)13-7-5-8(11(17)18)15(2)6-7/h3-6H,1-2H3,(H,13,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -0.14447  SlogP: 1.4275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00775349  Sterimol/B1: 2.10228  Sterimol/B2: 2.51308  Sterimol/B3: 2.74935
  Sterimol/B4: 5.89955  Sterimol/L: 14.4523 
 
 Surface and Volume Properties
  Accessible surface: 460.904  Positive charged surface: 338.739  Negative charged surface: 122.165  Volume: 222.75
  Hydrophobic surface: 275.717  Hydrophilic surface: 185.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02545615
OAKWOOD-ZINC02541362