MMsINC Database Search


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MMsINC code: MMs00757988

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C/1N(c2c(cc(cc2)C)\C\1=C/C=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C19H15N3O2/c1-11-7-8-16-13(9-11)14(19(24)22(16)2)10-17-20-15-6-4-3-5-12(15)18(23)21-17/h3-10H,1-2H3,(H,20,21,23)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4772 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.19362	SlogP: 2.82842	Reactive groups: 0

Topological Properties
Globularity: 0.0115249	Sterimol/B1: 2.20756	Sterimol/B2: 2.80926	Sterimol/B3: 3.20022
Sterimol/B4: 7.18802	Sterimol/L: 16.5568

Surface and Volume Properties
Accessible surface: 543.929	Positive charged surface: 338.33	Negative charged surface: 205.599	Volume: 297.875
Hydrophobic surface: 444.952	Hydrophilic surface: 98.977

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.