MMsINC Database Search


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MMsINC code: MMs01694685

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1cc(Nc2ncc(cc2)-c2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C19H16N4O/c1-24-15-6-4-5-14(11-15)21-18-10-9-13(12-20-18)19-22-16-7-2-3-8-17(16)23-19/h2-12H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6069 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.21406	SlogP: 4.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0138492	Sterimol/B1: 1.99182	Sterimol/B2: 2.46243	Sterimol/B3: 3.49031
Sterimol/B4: 8.2633	Sterimol/L: 17.9018

Surface and Volume Properties
Accessible surface: 581.15	Positive charged surface: 380.497	Negative charged surface: 200.652	Volume: 303.875
Hydrophobic surface: 506.421	Hydrophilic surface: 74.729

Pharmacophoric Properties
Hydrogen bond donors: 3	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.