MMsINC Database Search


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MMsINC code: MMs00840756

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(CC(=O)Nc2ncccc2)C(=Cc2c1cccc2)C

InChI:

InChI=1/C17H15N3O2/c1-12-10-13-6-2-3-7-14(13)17(22)20(12)11-16(21)19-15-8-4-5-9-18-15/h2-10H,11H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9567 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.1757	SlogP: 2.5369	Reactive groups: 0

Topological Properties
Globularity: 0.102768	Sterimol/B1: 2.1203	Sterimol/B2: 3.30681	Sterimol/B3: 4.50551
Sterimol/B4: 6.99625	Sterimol/L: 16.4202

Surface and Volume Properties
Accessible surface: 530.057	Positive charged surface: 316.637	Negative charged surface: 213.419	Volume: 280.625
Hydrophobic surface: 444.54	Hydrophilic surface: 85.517

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.