MMsINC Database Search


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MMsINC code: MMs00768391

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2cccnc2)cc1

InChI:

InChI=1/C21H15N3O2/c25-17-10-8-16(9-11-17)24-20(12-7-15-4-3-13-22-14-15)23-19-6-2-1-5-18(19)21(24)26/h1-14,25H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.63 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -4.56295	SlogP: 4.191	Reactive groups: 0

Topological Properties
Globularity: 0.0527692	Sterimol/B1: 3.62395	Sterimol/B2: 3.63849	Sterimol/B3: 4.30273
Sterimol/B4: 8.76969	Sterimol/L: 16.1901

Surface and Volume Properties
Accessible surface: 588.521	Positive charged surface: 349.753	Negative charged surface: 238.768	Volume: 326.125
Hydrophobic surface: 480.222	Hydrophilic surface: 108.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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.