MMsINC Database Search


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MMsINC code: MMs02691601

Type: Neutral
Formula: C₁₈H₁₁N₅

SMILES:

n1n(cc(C=C(C#N)C#N)c1-c1ccncc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4867 kcal/mol

Physical Properties
Molecular Weight: 297.321 g/mol	logS: -3.91954	SlogP: 3.36487	Reactive groups: 0

Topological Properties
Globularity: 0.0203248	Sterimol/B1: 2.68301	Sterimol/B2: 2.70044	Sterimol/B3: 4.63687
Sterimol/B4: 7.9811	Sterimol/L: 14.7817

Surface and Volume Properties
Accessible surface: 542.311	Positive charged surface: 289.413	Negative charged surface: 252.898	Volume: 287.875
Hydrophobic surface: 363.204	Hydrophilic surface: 179.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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.