MMsINC Database Search


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MMsINC code: MMs00120084

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n12nc(cc1N=C(C=C2C)C)-c1cc(ccc1)C

InChI:

InChI=1/C15H15N3/c1-10-5-4-6-13(7-10)14-9-15-16-11(2)8-12(3)18(15)17-14/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0073 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.08586	SlogP: 3.82532	Reactive groups: 0

Topological Properties
Globularity: 0.0105054	Sterimol/B1: 2.34599	Sterimol/B2: 2.58076	Sterimol/B3: 3.1311
Sterimol/B4: 6.06624	Sterimol/L: 14.8744

Surface and Volume Properties
Accessible surface: 491.195	Positive charged surface: 280.544	Negative charged surface: 210.651	Volume: 245
Hydrophobic surface: 456.339	Hydrophilic surface: 34.856

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.