MMsINC Database Search


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MMsINC code: MMs02895972

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1n(-c2ccccc2)c(N)cc1-c1ccccc1C

InChI:

InChI=1/C16H15N3/c1-12-7-5-6-10-14(12)15-11-16(17)19(18-15)13-8-3-2-4-9-13/h2-11H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5496 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.44003	SlogP: 3.42992	Reactive groups: 0

Topological Properties
Globularity: 0.0446931	Sterimol/B1: 2.22049	Sterimol/B2: 2.52004	Sterimol/B3: 3.78754
Sterimol/B4: 6.69621	Sterimol/L: 15.1781

Surface and Volume Properties
Accessible surface: 483.554	Positive charged surface: 266.123	Negative charged surface: 217.431	Volume: 255.75
Hydrophobic surface: 423.576	Hydrophilic surface: 59.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.