MMsINC Database Search


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MMsINC code: MMs02224366

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1c(Nc2ccccc2)c2c(nc1Nc1ccccc1)n(nc2)C

InChI:

InChI=1/C18H16N6/c1-24-17-15(12-19-24)16(20-13-8-4-2-5-9-13)22-18(23-17)21-14-10-6-3-7-11-14/h2-12H,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.16 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.38261	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0358341	Sterimol/B1: 2.52673	Sterimol/B2: 2.65255	Sterimol/B3: 3.42129
Sterimol/B4: 8.87087	Sterimol/L: 15.712

Surface and Volume Properties
Accessible surface: 563.729	Positive charged surface: 369.428	Negative charged surface: 189.015	Volume: 305
Hydrophobic surface: 490.209	Hydrophilic surface: 73.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.