MMsINC Database Search


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MMsINC code: MMs00836592

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C1NC(=O)N=C2N(c3c(C=C12)cccc3)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7428 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.43649	SlogP: 3.48684	Reactive groups: 0

Topological Properties
Globularity: 0.206273	Sterimol/B1: 2.67645	Sterimol/B2: 5.99548	Sterimol/B3: 6.17244
Sterimol/B4: 6.19033	Sterimol/L: 12.7857

Surface and Volume Properties
Accessible surface: 524.424	Positive charged surface: 288.137	Negative charged surface: 236.287	Volume: 296.125
Hydrophobic surface: 386.755	Hydrophilic surface: 137.669

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.