MMsINC Database Search


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MMsINC code: MMs00851578

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1N(Cc1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C19H17N5/c1-23(13-15-8-4-2-5-9-15)18-17-12-22-24(19(17)21-14-20-18)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.353 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.0594	SlogP: 3.7183	Reactive groups: 0

Topological Properties
Globularity: 0.0519487	Sterimol/B1: 2.27987	Sterimol/B2: 3.26708	Sterimol/B3: 5.31858
Sterimol/B4: 5.54286	Sterimol/L: 18.6213

Surface and Volume Properties
Accessible surface: 564.752	Positive charged surface: 367.194	Negative charged surface: 193.197	Volume: 311.5
Hydrophobic surface: 495.686	Hydrophilic surface: 69.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.