MMsINC Database Search


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MMsINC code: MMs03418093

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1cnc2n(cnc2c1C=C)Cc1ccccc1

InChI:

InChI=1/C14H12N4/c1-2-12-13-14(16-9-15-12)18(10-17-13)8-11-6-4-3-5-7-11/h2-7,9-10H,1,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0658 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.75656	SlogP: 2.784	Reactive groups: 0

Topological Properties
Globularity: 0.114935	Sterimol/B1: 2.49034	Sterimol/B2: 4.25254	Sterimol/B3: 4.72625
Sterimol/B4: 4.92696	Sterimol/L: 13.9852

Surface and Volume Properties
Accessible surface: 461.487	Positive charged surface: 298.389	Negative charged surface: 163.098	Volume: 234.25
Hydrophobic surface: 340.401	Hydrophilic surface: 121.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.