MMsINC Database Search


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MMsINC code: MMs01037014

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3C)C(=O)C=2C=C1C#N)c1ccc(cc1C)C

InChI:

InChI=1/C21H16N4O2/c1-12-6-7-17(14(3)9-12)25-19-16(10-15(11-22)20(25)26)21(27)24-8-4-5-13(2)18(24)23-19/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.012 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.43559	SlogP: 3.02592	Reactive groups: 0

Topological Properties
Globularity: 0.127744	Sterimol/B1: 3.60425	Sterimol/B2: 3.9797	Sterimol/B3: 4.74457
Sterimol/B4: 9.97405	Sterimol/L: 14.4241

Surface and Volume Properties
Accessible surface: 575.272	Positive charged surface: 307.914	Negative charged surface: 267.358	Volume: 334
Hydrophobic surface: 426.665	Hydrophilic surface: 148.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.