MMsINC Database Search


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MMsINC code: MMs03940018

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C(Nc1nccc(c1)C)c1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C19H16N4O2/c1-13-7-9-21-17(10-13)23-18(24)14-4-2-6-16(11-14)22-19(25)15-5-3-8-20-12-15/h2-12H,1H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7484 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -3.59376	SlogP: 3.28962	Reactive groups: 0

Topological Properties
Globularity: 0.00786342	Sterimol/B1: 2.60165	Sterimol/B2: 2.67258	Sterimol/B3: 4.78482
Sterimol/B4: 6.05206	Sterimol/L: 19.9496

Surface and Volume Properties
Accessible surface: 597.541	Positive charged surface: 381.781	Negative charged surface: 215.759	Volume: 318
Hydrophobic surface: 491.124	Hydrophilic surface: 106.417

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.