MMsINC Database Search


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MMsINC code: MMs02096541

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1nc(cc1)-c1ccc(-n2c(ccc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2355 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.00397	SlogP: 3.48424	Reactive groups: 0

Topological Properties
Globularity: 0.0729847	Sterimol/B1: 2.24242	Sterimol/B2: 2.56948	Sterimol/B3: 3.92163
Sterimol/B4: 7.10038	Sterimol/L: 14.6247

Surface and Volume Properties
Accessible surface: 475.334	Positive charged surface: 277.342	Negative charged surface: 197.992	Volume: 245.5
Hydrophobic surface: 373.223	Hydrophilic surface: 102.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.