MMsINC Database Search


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MMsINC code: MMs01233002

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NCc1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7635 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.40237	SlogP: 4.00242	Reactive groups: 0

Topological Properties
Globularity: 0.0347354	Sterimol/B1: 2.42338	Sterimol/B2: 3.24312	Sterimol/B3: 4.13847
Sterimol/B4: 7.1075	Sterimol/L: 18.618

Surface and Volume Properties
Accessible surface: 594.537	Positive charged surface: 377.613	Negative charged surface: 211.389	Volume: 311.25
Hydrophobic surface: 512.023	Hydrophilic surface: 82.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.