MMsINC Database Search


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MMsINC code: MMs00726938

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H15N3O/c1-19(2)12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(20)18-15/h3-10H,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5437 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.88676	SlogP: 2.5743	Reactive groups: 0

Topological Properties
Globularity: 0.00540762	Sterimol/B1: 2.37631	Sterimol/B2: 2.51314	Sterimol/B3: 2.64164
Sterimol/B4: 6.30042	Sterimol/L: 16.4261

Surface and Volume Properties
Accessible surface: 495.403	Positive charged surface: 325.06	Negative charged surface: 170.343	Volume: 262.125
Hydrophobic surface: 422.472	Hydrophilic surface: 72.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.