MMsINC Database Search


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MMsINC code: MMs00524083

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ncccc1)-c1ccccc1)C

InChI:

InChI=1/C19H16N4O2/c1-21-14-12-23(15-10-6-7-11-20-15)17(13-8-4-3-5-9-13)16(14)18(24)22(2)19(21)25/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0743 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -3.33531	SlogP: 3.1811	Reactive groups: 0

Topological Properties
Globularity: 0.0353486	Sterimol/B1: 2.79745	Sterimol/B2: 2.92711	Sterimol/B3: 2.98747
Sterimol/B4: 8.97522	Sterimol/L: 14.0808

Surface and Volume Properties
Accessible surface: 540.089	Positive charged surface: 361.078	Negative charged surface: 179.011	Volume: 312.375
Hydrophobic surface: 455.177	Hydrophilic surface: 84.912

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.