MMsINC Database Search


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MMsINC code: MMs03653767

Type: Neutral
Formula: C₁₈H₁₁N₅

SMILES:

n1c(cc(-c2ccc(cc2)C#N)c(C#N)c1N)-c1cccnc1

InChI:

InChI=1/C18H11N5/c19-9-12-3-5-13(6-4-12)15-8-17(14-2-1-7-22-11-14)23-18(21)16(15)10-20/h1-8,11H,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2185 kcal/mol

Physical Properties
Molecular Weight: 297.321 g/mol	logS: -4.42416	SlogP: 3.13617	Reactive groups: 0

Topological Properties
Globularity: 0.0311738	Sterimol/B1: 2.92643	Sterimol/B2: 3.15606	Sterimol/B3: 3.75374
Sterimol/B4: 6.51914	Sterimol/L: 16.6415

Surface and Volume Properties
Accessible surface: 533.355	Positive charged surface: 300.21	Negative charged surface: 223.667	Volume: 286.125
Hydrophobic surface: 305.459	Hydrophilic surface: 227.896

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.