MMsINC Database Search


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MMsINC code: MMs00601285

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ncccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H15N3O/c1-17(2)12-8-6-11(7-9-12)14(18)16-13-5-3-4-10-15-13/h3-10H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9253 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.3354	SlogP: 2.3999	Reactive groups: 0

Topological Properties
Globularity: 0.00592328	Sterimol/B1: 2.48058	Sterimol/B2: 2.50373	Sterimol/B3: 3.04566
Sterimol/B4: 4.76425	Sterimol/L: 16.3226

Surface and Volume Properties
Accessible surface: 478.818	Positive charged surface: 339.348	Negative charged surface: 139.47	Volume: 243.125
Hydrophobic surface: 423.638	Hydrophilic surface: 55.18

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.