MMsINC Database Search


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MMsINC code: MMs00487370

Type: Neutral
Formula: C₁₉H₁₄N₄O₃

SMILES:

O1c2c(-c3nc(nc(NC(=O)CC)c3C1=O)-c1cccnc1)cccc2

InChI:

InChI=1/C19H14N4O3/c1-2-14(24)21-18-15-16(12-7-3-4-8-13(12)26-19(15)25)22-17(23-18)11-6-5-9-20-10-11/h3-10H,2H2,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0252 kcal/mol

Physical Properties
Molecular Weight: 346.346 g/mol	logS: -5.71322	SlogP: 3.0867	Reactive groups: 0

Topological Properties
Globularity: 0.00911155	Sterimol/B1: 2.37888	Sterimol/B2: 2.3987	Sterimol/B3: 2.89243
Sterimol/B4: 10.1254	Sterimol/L: 15.775

Surface and Volume Properties
Accessible surface: 569.71	Positive charged surface: 355.635	Negative charged surface: 204.126	Volume: 312.875
Hydrophobic surface: 419.608	Hydrophilic surface: 150.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.