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MMsINC code: MMs02493122

Type: Tautomer
Formula: C₁₅H₁₈N₄

SMILES:

N(=C(/Nc1ccccc1)\NCCN)/c1ccccc1

InChI:

InChI=1/C15H18N4/c16-11-12-17-15(18-13-7-3-1-4-8-13)19-14-9-5-2-6-10-14/h1-10H,11-12,16H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1411 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.03818	SlogP: 2.3345	Reactive groups: 0

Topological Properties
Globularity: 0.0926861	Sterimol/B1: 3.39566	Sterimol/B2: 3.78836	Sterimol/B3: 4.91018
Sterimol/B4: 6.81995	Sterimol/L: 12.9508

Surface and Volume Properties
Accessible surface: 521.44	Positive charged surface: 342.227	Negative charged surface: 179.214	Volume: 265
Hydrophobic surface: 432.04	Hydrophilic surface: 89.4

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs02493121
NCID-ZINC05741935