MMsINC Database Search


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MMsINC code: MMs01901169

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

[nH]1c2C3N(N=CC3CCc2c2c1cccc2)c1ccccc1

InChI:

InChI=1/C19H17N3/c1-2-6-14(7-3-1)22-19-13(12-20-22)10-11-16-15-8-4-5-9-17(15)21-18(16)19/h1-9,12-13,19,21H,10-11H2/t13-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.771 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -3.81627	SlogP: 4.37287	Reactive groups: 0

Topological Properties
Globularity: 0.109377	Sterimol/B1: 3.38506	Sterimol/B2: 3.42349	Sterimol/B3: 3.79708
Sterimol/B4: 8.24229	Sterimol/L: 12.7295

Surface and Volume Properties
Accessible surface: 511.352	Positive charged surface: 320.154	Negative charged surface: 185.73	Volume: 287.625
Hydrophobic surface: 464.025	Hydrophilic surface: 47.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.