MMsINC Database Search


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MMsINC code: MMs02816046

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc2c(cc(nc2N)-c2ncccc2)cc1OC

InChI:

InChI=1/C16H15N3O2/c1-20-14-8-10-7-13(12-5-3-4-6-18-12)19-16(17)11(10)9-15(14)21-2/h3-9H,1-2H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8825 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.24336	SlogP: 2.8962	Reactive groups: 0

Topological Properties
Globularity: 0.00663988	Sterimol/B1: 2.1713	Sterimol/B2: 2.37391	Sterimol/B3: 2.38542
Sterimol/B4: 8.72961	Sterimol/L: 15.8803

Surface and Volume Properties
Accessible surface: 523.35	Positive charged surface: 381.649	Negative charged surface: 129.474	Volume: 269.125
Hydrophobic surface: 412.789	Hydrophilic surface: 110.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.