MMsINC Database Search


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MMsINC code: MMs02294361

Type: Tautomer
Formula: C₁₈H₁₉N₅

SMILES:

n1c(N)c(N)c(NC(c2ccccc2)c2ccccc2)cc1N

InChI:

InChI=1/C18H19N5/c19-15-11-14(16(20)18(21)23-15)22-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,17H,20H2,(H5,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0994 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -3.24416	SlogP: 3.1252	Reactive groups: 0

Topological Properties
Globularity: 0.266343	Sterimol/B1: 2.23664	Sterimol/B2: 3.39935	Sterimol/B3: 5.79019
Sterimol/B4: 8.27186	Sterimol/L: 14.0147

Surface and Volume Properties
Accessible surface: 555.797	Positive charged surface: 346.101	Negative charged surface: 209.695	Volume: 304.125
Hydrophobic surface: 354.391	Hydrophilic surface: 201.406

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02294360
NCID-ZINC01655772