MMsINC Database Search


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MMsINC code: MMs02555404

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1nc(NCc2ccccc2)ccc1Nc1ccccc1

InChI:

InChI=1/C17H16N4/c1-3-7-14(8-4-1)13-18-16-11-12-17(21-20-16)19-15-9-5-2-6-10-15/h1-12H,13H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6259 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.92676	SlogP: 4.0987	Reactive groups: 0

Topological Properties
Globularity: 0.0406146	Sterimol/B1: 3.39829	Sterimol/B2: 3.49724	Sterimol/B3: 3.86397
Sterimol/B4: 5.50474	Sterimol/L: 18.081

Surface and Volume Properties
Accessible surface: 545.895	Positive charged surface: 313.158	Negative charged surface: 232.736	Volume: 279.125
Hydrophobic surface: 457.792	Hydrophilic surface: 88.103

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.