MMsINC Database Search


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MMsINC code: MMs01063957

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(C=C(NC(=O)NC(C)C)c2c1cccc2)C

InChI:

InChI=1/C14H17N3O2/c1-9(2)15-14(19)16-12-8-17(3)13(18)11-7-5-4-6-10(11)12/h4-9H,1-3H3,(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0184 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.55375	SlogP: 1.7782	Reactive groups: 0

Topological Properties
Globularity: 0.040294	Sterimol/B1: 2.78403	Sterimol/B2: 3.1565	Sterimol/B3: 4.68538
Sterimol/B4: 6.04561	Sterimol/L: 13.8489

Surface and Volume Properties
Accessible surface: 489.535	Positive charged surface: 332.613	Negative charged surface: 156.921	Volume: 252.875
Hydrophobic surface: 355.683	Hydrophilic surface: 133.852

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.