MMsINC Database Search


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MMsINC code: MMs01224312

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n12nnnc1NC(CC2c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N5/c1-3-7-12(8-4-1)14-11-15(13-9-5-2-6-10-13)21-16(17-14)18-19-20-21/h1-10,14-15H,11H2,(H,17,18,20)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7771 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -3.51408	SlogP: 3.0104	Reactive groups: 0

Topological Properties
Globularity: 0.157329	Sterimol/B1: 2.41643	Sterimol/B2: 3.61652	Sterimol/B3: 4.24207
Sterimol/B4: 6.9447	Sterimol/L: 14.2091

Surface and Volume Properties
Accessible surface: 504.762	Positive charged surface: 256.384	Negative charged surface: 214.979	Volume: 266.875
Hydrophobic surface: 427.602	Hydrophilic surface: 77.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.