MMsINC Database Search


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MMsINC code: MMs00112760

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H17N3/c1-20(2)15-9-7-14(8-10-15)18-11-13-12-19-17-6-4-3-5-16(13)17/h3-12,19H,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2589 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.52693	SlogP: 3.9845	Reactive groups: 0

Topological Properties
Globularity: 0.0250901	Sterimol/B1: 2.53573	Sterimol/B2: 3.36013	Sterimol/B3: 3.76454
Sterimol/B4: 5.92469	Sterimol/L: 16.6159

Surface and Volume Properties
Accessible surface: 528.913	Positive charged surface: 349.621	Negative charged surface: 173.466	Volume: 272.25
Hydrophobic surface: 464.746	Hydrophilic surface: 64.167

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.