MMsINC Database Search


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MMsINC code: MMs03263312

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

N(=Nc1c2c(ccc1)cccc2)c1cc(C)c(N)cc1N

InChI:

InChI=1/C17H16N4/c1-11-9-17(15(19)10-14(11)18)21-20-16-8-4-6-12-5-2-3-7-13(12)16/h2-10H,18-19H2,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.648 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.75779	SlogP: 4.72802	Reactive groups: 0

Topological Properties
Globularity: 0.00289408	Sterimol/B1: 2.10431	Sterimol/B2: 2.51159	Sterimol/B3: 2.54859
Sterimol/B4: 7.5354	Sterimol/L: 15.5411

Surface and Volume Properties
Accessible surface: 522.757	Positive charged surface: 301.577	Negative charged surface: 210.559	Volume: 275.375
Hydrophobic surface: 419.574	Hydrophilic surface: 103.183

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.