MMsINC Database Search


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MMsINC code: MMs00089485

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)C)C1

InChI:

InChI=1/C14H13N3O3/c1-8(18)16-14-15-7-10-11(17-14)5-9(6-12(10)19)13-3-2-4-20-13/h2-4,7,9H,5-6H2,1H3,(H,15,16,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9556 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.07805	SlogP: 1.94067	Reactive groups: 0

Topological Properties
Globularity: 0.0391396	Sterimol/B1: 2.23627	Sterimol/B2: 3.21608	Sterimol/B3: 3.57483
Sterimol/B4: 6.39679	Sterimol/L: 16.4053

Surface and Volume Properties
Accessible surface: 490.792	Positive charged surface: 303.598	Negative charged surface: 187.195	Volume: 244.75
Hydrophobic surface: 362.849	Hydrophilic surface: 127.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.