MMsINC Database Search


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MMsINC code: MMs01614627

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1cnc2n(ncc2c1\N=C\N(C)C)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N6/c1-23(2)12-21-17-16-10-22-24(18(16)20-11-19-17)15-8-7-13-5-3-4-6-14(13)9-15/h3-12H,1-2H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3593 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.32912	SlogP: 3.1901	Reactive groups: 0

Topological Properties
Globularity: 0.0131184	Sterimol/B1: 2.4912	Sterimol/B2: 2.57218	Sterimol/B3: 3.20312
Sterimol/B4: 6.51966	Sterimol/L: 19.3411

Surface and Volume Properties
Accessible surface: 583.786	Positive charged surface: 418.412	Negative charged surface: 148.663	Volume: 309
Hydrophobic surface: 495.191	Hydrophilic surface: 88.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.