MMsINC Database Search


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MMsINC code: MMs01387561

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C#N)C(=O)NC1(C)C

InChI:

InChI=1/C14H14N4O3/c1-14(2)12(20)18(13(21)17-14)8-11(19)16-10-5-3-9(7-15)4-6-10/h3-6H,8H2,1-2H3,(H,16,19)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8357 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -3.03627	SlogP: 0.827184	Reactive groups: 0

Topological Properties
Globularity: 0.0528436	Sterimol/B1: 3.13161	Sterimol/B2: 4.17996	Sterimol/B3: 4.24737
Sterimol/B4: 4.38504	Sterimol/L: 16.5412

Surface and Volume Properties
Accessible surface: 521.552	Positive charged surface: 302.553	Negative charged surface: 219	Volume: 261.25
Hydrophobic surface: 267.157	Hydrophilic surface: 254.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.