MMsINC Database Search


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MMsINC code: MMs02612506

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(ccc1-c1cn(nc1)C(C)C)cccc2

InChI:

InChI=1/C15H15N3/c1-11(2)18-10-13(9-16-18)15-8-7-12-5-3-4-6-14(12)17-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7165 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.35307	SlogP: 3.7747	Reactive groups: 0

Topological Properties
Globularity: 0.0363538	Sterimol/B1: 2.04187	Sterimol/B2: 4.1602	Sterimol/B3: 4.72525
Sterimol/B4: 5.11511	Sterimol/L: 14.8968

Surface and Volume Properties
Accessible surface: 483.614	Positive charged surface: 293.504	Negative charged surface: 184.152	Volume: 247
Hydrophobic surface: 395.772	Hydrophilic surface: 87.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.