MMsINC Database Search


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MMsINC code: MMs00438799

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c21-19(17-12-7-13-22-14-17)23-25-20(24)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,18H,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.525 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.37402	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.102113	Sterimol/B1: 2.41735	Sterimol/B2: 3.26445	Sterimol/B3: 5.1195
Sterimol/B4: 8.66144	Sterimol/L: 16.059

Surface and Volume Properties
Accessible surface: 600.263	Positive charged surface: 367.228	Negative charged surface: 233.035	Volume: 322.25
Hydrophobic surface: 497.718	Hydrophilic surface: 102.545

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.