MMsINC Database Search


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MMsINC code: MMs03347396

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c2c(cccc2N\N=C(\C(C)(C)C)/C)ccc1

InChI:

InChI=1/C15H19N3/c1-11(15(2,3)4)17-18-13-9-5-7-12-8-6-10-16-14(12)13/h5-10,18H,1-4H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.054 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.74638	SlogP: 4.0687	Reactive groups: 0

Topological Properties
Globularity: 0.0571918	Sterimol/B1: 3.2279	Sterimol/B2: 3.47231	Sterimol/B3: 3.77032
Sterimol/B4: 6.77635	Sterimol/L: 13.3448

Surface and Volume Properties
Accessible surface: 483.296	Positive charged surface: 312.827	Negative charged surface: 164.79	Volume: 255.5
Hydrophobic surface: 417.015	Hydrophilic surface: 66.281

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.