MMsINC Database Search


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MMsINC code: MMs00405849

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(Cc1[nH]c2c(n1)cc(N)cc2)c1ccc(cc1)C

InChI:

InChI=1/C15H15N3O/c1-10-2-5-12(6-3-10)19-9-15-17-13-7-4-11(16)8-14(13)18-15/h2-8H,9,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.218 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.64948	SlogP: 3.29892	Reactive groups: 0

Topological Properties
Globularity: 0.00439887	Sterimol/B1: 2.37489	Sterimol/B2: 2.51214	Sterimol/B3: 3.54724
Sterimol/B4: 4.27207	Sterimol/L: 17.6862

Surface and Volume Properties
Accessible surface: 511.754	Positive charged surface: 321.57	Negative charged surface: 190.184	Volume: 250.625
Hydrophobic surface: 397.667	Hydrophilic surface: 114.087

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.