MMsINC Database Search


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MMsINC code: MMs02820338

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1ccc(cc1)-c1n(nc-2c1CCc1c-2cccc1)C

InChI:

InChI=1/C17H15N3/c1-20-17(13-8-10-18-11-9-13)15-7-6-12-4-2-3-5-14(12)16(15)19-20/h2-5,8-11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6388 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -3.7795	SlogP: 3.60684	Reactive groups: 0

Topological Properties
Globularity: 0.040563	Sterimol/B1: 2.2522	Sterimol/B2: 2.255	Sterimol/B3: 3.53191
Sterimol/B4: 7.26922	Sterimol/L: 14.6714

Surface and Volume Properties
Accessible surface: 485.132	Positive charged surface: 343.949	Negative charged surface: 141.183	Volume: 262.25
Hydrophobic surface: 440.133	Hydrophilic surface: 44.999

Pharmacophoric Properties
Hydrogen bond donors: 0	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.