MMsINC Database Search


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MMsINC code: MMs02201329

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C1n2c(nc3c2cccc3)-c2c3c1cccc3c(NCC=C)cc2

InChI:

InChI=1/C21H15N3O/c1-2-12-22-16-11-10-14-19-13(16)6-5-7-15(19)21(25)24-18-9-4-3-8-17(18)23-20(14)24/h2-11,22H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5651 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -7.06453	SlogP: 4.4563	Reactive groups: 0

Topological Properties
Globularity: 0.00817315	Sterimol/B1: 2.24064	Sterimol/B2: 3.25245	Sterimol/B3: 3.57812
Sterimol/B4: 7.02145	Sterimol/L: 18.2551

Surface and Volume Properties
Accessible surface: 558.536	Positive charged surface: 298.33	Negative charged surface: 250.395	Volume: 312.375
Hydrophobic surface: 438.228	Hydrophilic surface: 120.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.