MMsINC Database Search


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MMsINC code: MMs03667949

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1c(cccc1C)C(=O)N\N=C(\C)/c1ncccc1

InChI:

InChI=1/C15H15N3O2/c1-10-6-5-7-12(14(10)19)15(20)18-17-11(2)13-8-3-4-9-16-13/h3-9,19H,1-2H3,(H,18,20)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.976 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.53761	SlogP: 2.24962	Reactive groups: 0

Topological Properties
Globularity: 0.0410209	Sterimol/B1: 3.36135	Sterimol/B2: 3.42034	Sterimol/B3: 4.8324
Sterimol/B4: 5.17126	Sterimol/L: 13.9931

Surface and Volume Properties
Accessible surface: 514.95	Positive charged surface: 320.251	Negative charged surface: 194.698	Volume: 261.375
Hydrophobic surface: 414.935	Hydrophilic surface: 100.015

Pharmacophoric Properties
Hydrogen bond donors: 2	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.