MMsINC Database Search


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MMsINC code: MMs01350234

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

o1c2c(ncnc2NC(C)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H15N3O/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0687 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.75138	SlogP: 4.6446	Reactive groups: 0

Topological Properties
Globularity: 0.0493486	Sterimol/B1: 2.23516	Sterimol/B2: 3.98628	Sterimol/B3: 4.94604
Sterimol/B4: 6.26865	Sterimol/L: 16.1693

Surface and Volume Properties
Accessible surface: 540.149	Positive charged surface: 329.069	Negative charged surface: 205.962	Volume: 283.5
Hydrophobic surface: 440.062	Hydrophilic surface: 100.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.