MMsINC Database Search


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MMsINC code: MMs02708536

Type: Neutral
Formula: C₁₄H₁₁N₅

SMILES:

n1c2n(cc1CNc1ccc(cc1)C#N)C=CC=N2

InChI:

InChI=1/C14H11N5/c15-8-11-2-4-12(5-3-11)17-9-13-10-19-7-1-6-16-14(19)18-13/h1-7,10,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9825 kcal/mol

Physical Properties
Molecular Weight: 249.277 g/mol	logS: -3.13131	SlogP: 2.81988	Reactive groups: 0

Topological Properties
Globularity: 0.0433064	Sterimol/B1: 3.18297	Sterimol/B2: 3.56818	Sterimol/B3: 3.6995
Sterimol/B4: 3.83833	Sterimol/L: 17.7043

Surface and Volume Properties
Accessible surface: 492.364	Positive charged surface: 283.696	Negative charged surface: 208.668	Volume: 240.75
Hydrophobic surface: 297.591	Hydrophilic surface: 194.773

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.