MMsINC Database Search


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MMsINC code: MMs01691594

Type: Neutral
Formula: C₂₀H₁₄N₄O₃

SMILES:

O=C1N(CCC(=O)C(C#N)c2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C20H14N4O3/c21-11-14(18-22-15-7-3-4-8-16(15)23-18)17(25)9-10-24-19(26)12-5-1-2-6-13(12)20(24)27/h1-8,14H,9-10H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4404 kcal/mol

Physical Properties
Molecular Weight: 358.357 g/mol	logS: -4.48082	SlogP: 2.42548	Reactive groups: 1

Topological Properties
Globularity: 0.0291676	Sterimol/B1: 3.27237	Sterimol/B2: 3.49615	Sterimol/B3: 4.45891
Sterimol/B4: 5.21693	Sterimol/L: 19.656

Surface and Volume Properties
Accessible surface: 617.581	Positive charged surface: 314.658	Negative charged surface: 302.923	Volume: 323.75
Hydrophobic surface: 411.179	Hydrophilic surface: 206.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.