MMsINC Database Search


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MMsINC code: MMs03003474

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

n1cc(NCNc2cccnc2)ccc1

InChI:

InChI=1/C11H12N4/c1-3-10(7-12-5-1)14-9-15-11-4-2-6-13-8-11/h1-8,14-15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8048 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: 0.03864	SlogP: 1.9581	Reactive groups: 0

Topological Properties
Globularity: 0.086231	Sterimol/B1: 2.10384	Sterimol/B2: 2.94771	Sterimol/B3: 4.12648
Sterimol/B4: 4.36812	Sterimol/L: 14.205

Surface and Volume Properties
Accessible surface: 418.732	Positive charged surface: 307.365	Negative charged surface: 111.367	Volume: 200.875
Hydrophobic surface: 342.966	Hydrophilic surface: 75.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.