MMsINC Database Search


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MMsINC code: MMs02897556

Type: Neutral
Formula: C₁₃H₈N₄

SMILES:

n1c2c(cccc2NC=C(C#N)C#N)ccc1

InChI:

InChI=1/C13H8N4/c14-7-10(8-15)9-17-12-5-1-3-11-4-2-6-16-13(11)12/h1-6,9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3917 kcal/mol

Physical Properties
Molecular Weight: 220.235 g/mol	logS: -2.80678	SlogP: 2.57777	Reactive groups: 0

Topological Properties
Globularity: 1.07445e-07	Sterimol/B1: 2.09701	Sterimol/B2: 2.09856	Sterimol/B3: 2.56298
Sterimol/B4: 7.49879	Sterimol/L: 13.8936

Surface and Volume Properties
Accessible surface: 437.895	Positive charged surface: 223.271	Negative charged surface: 209.089	Volume: 213
Hydrophobic surface: 264.845	Hydrophilic surface: 173.05

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.