MMsINC Database Search


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MMsINC code: MMs03107792

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1cncc(-c2ccccc2C)c1Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.768 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.11962	SlogP: 4.19562	Reactive groups: 0

Topological Properties
Globularity: 0.154946	Sterimol/B1: 2.40893	Sterimol/B2: 3.74813	Sterimol/B3: 5.61793
Sterimol/B4: 6.04113	Sterimol/L: 13.5566

Surface and Volume Properties
Accessible surface: 494.376	Positive charged surface: 303.027	Negative charged surface: 189.633	Volume: 264.875
Hydrophobic surface: 436.381	Hydrophilic surface: 57.995

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.