MMsINC Database Search


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MMsINC code: MMs02345738

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1c2c(ccc1)c(N)c(NCc1ccccc1)cc2

InChI:

InChI=1/C16H15N3/c17-16-13-7-4-10-18-14(13)8-9-15(16)19-11-12-5-2-1-3-6-12/h1-10,19H,11,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.811 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.25866	SlogP: 3.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0525641	Sterimol/B1: 3.41778	Sterimol/B2: 3.61707	Sterimol/B3: 3.61989
Sterimol/B4: 5.15129	Sterimol/L: 16.2102

Surface and Volume Properties
Accessible surface: 490.714	Positive charged surface: 301.836	Negative charged surface: 183.753	Volume: 255
Hydrophobic surface: 414.294	Hydrophilic surface: 76.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.