MMsINC Database Search


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MMsINC code: MMs01689860

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1nc2n(c1)C=CC=C2)c1ccccc1

InChI:

InChI=1/C19H18N4O2/c24-18(15-6-2-1-3-7-15)21-10-12-22(13-11-21)19(25)16-14-23-9-5-4-8-17(23)20-16/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.481 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -2.7921	SlogP: 1.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0431172	Sterimol/B1: 2.50259	Sterimol/B2: 2.97964	Sterimol/B3: 3.38822
Sterimol/B4: 8.38856	Sterimol/L: 16.0814

Surface and Volume Properties
Accessible surface: 578.944	Positive charged surface: 354.655	Negative charged surface: 224.289	Volume: 317.75
Hydrophobic surface: 488.884	Hydrophilic surface: 90.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.