MMsINC Database Search


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MMsINC code: MMs03107868

Type: Neutral
Formula: C₂₀H₁₃N₅

SMILES:

n1c(nc2c(cccc2)c1Nc1ccncc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C20H13N5/c21-13-14-4-3-5-15(12-14)19-24-18-7-2-1-6-17(18)20(25-19)23-16-8-10-22-11-9-16/h1-12H,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3325 kcal/mol

Physical Properties
Molecular Weight: 323.359 g/mol	logS: -5.84445	SlogP: 4.30708	Reactive groups: 0

Topological Properties
Globularity: 0.0123568	Sterimol/B1: 2.5976	Sterimol/B2: 2.6437	Sterimol/B3: 3.35265
Sterimol/B4: 10.1555	Sterimol/L: 14.4408

Surface and Volume Properties
Accessible surface: 565.637	Positive charged surface: 317.599	Negative charged surface: 236.504	Volume: 311.125
Hydrophobic surface: 425.713	Hydrophilic surface: 139.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.