MMsINC Database Search


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MMsINC code: MMs03300252

Type: Neutral
Formula: C₁₉H₁₅N₅

SMILES:

n1c(N)c2c(nc(cc2-c2ccccc2)-c2ccccc2)nc1N

InChI:

InChI=1/C19H15N5/c20-17-16-14(12-7-3-1-4-8-12)11-15(13-9-5-2-6-10-13)22-18(16)24-19(21)23-17/h1-11H,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8575 kcal/mol

Physical Properties
Molecular Weight: 313.364 g/mol	logS: -7.28966	SlogP: 3.5232	Reactive groups: 0

Topological Properties
Globularity: 0.0414626	Sterimol/B1: 2.27703	Sterimol/B2: 3.2687	Sterimol/B3: 3.314
Sterimol/B4: 10.1645	Sterimol/L: 14.3886

Surface and Volume Properties
Accessible surface: 546.412	Positive charged surface: 322.119	Negative charged surface: 210.345	Volume: 297.375
Hydrophobic surface: 370.306	Hydrophilic surface: 176.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.