MMsINC Database Search


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MMsINC code: MMs02191162

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

Oc1ccc(cc1N)C(=O)c1cc(N)c(N(C)C)cc1

InChI:

InChI=1/C15H17N3O2/c1-18(2)13-5-3-9(7-11(13)16)15(20)10-4-6-14(19)12(17)8-10/h3-8,19H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.466 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.46491	SlogP: 1.8536	Reactive groups: 0

Topological Properties
Globularity: 0.0600499	Sterimol/B1: 2.00251	Sterimol/B2: 3.47601	Sterimol/B3: 4.63981
Sterimol/B4: 5.72329	Sterimol/L: 14.9476

Surface and Volume Properties
Accessible surface: 500.748	Positive charged surface: 360.517	Negative charged surface: 140.231	Volume: 262.625
Hydrophobic surface: 315.118	Hydrophilic surface: 185.63

Pharmacophoric Properties
Hydrogen bond donors: 3	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.