MMsINC Database Search


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MMsINC code: MMs02008905

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(CC)C(=O)NC(Nc2cc(C)c(cc2)C)=C1

InChI:

InChI=1/C14H17N3O2/c1-4-17-13(18)8-12(16-14(17)19)15-11-6-5-9(2)10(3)7-11/h5-8,15H,4H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.999 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.52767	SlogP: 2.12844	Reactive groups: 0

Topological Properties
Globularity: 0.0482291	Sterimol/B1: 2.77828	Sterimol/B2: 2.91638	Sterimol/B3: 4.28569
Sterimol/B4: 5.46207	Sterimol/L: 14.7898

Surface and Volume Properties
Accessible surface: 492.197	Positive charged surface: 307.039	Negative charged surface: 185.158	Volume: 255.375
Hydrophobic surface: 351.777	Hydrophilic surface: 140.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.