MMsINC Database Search


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MMsINC code: MMs01900399

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/N(C(=O)C)c1ccccc1

InChI:

InChI=1/C16H13N3O2/c1-11(20)19(12-7-3-2-4-8-12)18-15-13-9-5-6-10-14(13)17-16(15)21/h2-10H,1H3,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.719 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.14521	SlogP: 2.3959	Reactive groups: 0

Topological Properties
Globularity: 0.407736	Sterimol/B1: 2.3113	Sterimol/B2: 2.95209	Sterimol/B3: 5.72077
Sterimol/B4: 7.94924	Sterimol/L: 11.0983

Surface and Volume Properties
Accessible surface: 474.634	Positive charged surface: 262.425	Negative charged surface: 212.209	Volume: 261.75
Hydrophobic surface: 356.816	Hydrophilic surface: 117.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.