MMsINC Database Search


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MMsINC code: MMs00362468

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2c(cccc2N\N=C\c2ccc(cc2)C)ccc1

InChI:

InChI=1/C17H15N3/c1-13-7-9-14(10-8-13)12-19-20-16-6-2-4-15-5-3-11-18-17(15)16/h2-12,20H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7343 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.06937	SlogP: 3.98922	Reactive groups: 0

Topological Properties
Globularity: 0.00227575	Sterimol/B1: 2.10936	Sterimol/B2: 2.51258	Sterimol/B3: 4.34978
Sterimol/B4: 5.17887	Sterimol/L: 17.3625

Surface and Volume Properties
Accessible surface: 522.993	Positive charged surface: 319.245	Negative charged surface: 198.438	Volume: 269.875
Hydrophobic surface: 468.14	Hydrophilic surface: 54.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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.