MMsINC Database Search


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MMsINC code: MMs01605081

Type: Neutral
Formula: C₂₄H₁₇N₅

SMILES:

[nH]1nc(cc1-c1nc(c(nn1)-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17N5/c1-4-10-17(11-5-1)20-16-21(27-26-20)24-25-22(18-12-6-2-7-13-18)23(28-29-24)19-14-8-3-9-15-19/h1-16H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.676 kcal/mol

Physical Properties
Molecular Weight: 375.435 g/mol	logS: -8.08404	SlogP: 5.2627	Reactive groups: 0

Topological Properties
Globularity: 0.0123182	Sterimol/B1: 2.90176	Sterimol/B2: 3.01834	Sterimol/B3: 5.10626
Sterimol/B4: 6.5699	Sterimol/L: 19.1498

Surface and Volume Properties
Accessible surface: 645.97	Positive charged surface: 333.644	Negative charged surface: 306.695	Volume: 363.5
Hydrophobic surface: 524.724	Hydrophilic surface: 121.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.