MMsINC Database Search


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MMsINC code: MMs00517902

Type: Neutral
Formula: C₂₁H₁₇N₅O₃

SMILES:

Oc1ccccc1N1c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C=C1c1ccccc1

InChI:

InChI=1/C21H17N5O3/c1-23-18-17(19(28)24(2)21(23)29)25-12-15(13-8-4-3-5-9-13)26(20(25)22-18)14-10-6-7-11-16(14)27/h3-12,27H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.173 kcal/mol

Physical Properties
Molecular Weight: 387.399 g/mol	logS: -4.93425	SlogP: 3.3378	Reactive groups: 0

Topological Properties
Globularity: 0.0533392	Sterimol/B1: 3.07662	Sterimol/B2: 3.70207	Sterimol/B3: 4.11529
Sterimol/B4: 8.78231	Sterimol/L: 15.7377

Surface and Volume Properties
Accessible surface: 614.283	Positive charged surface: 388.603	Negative charged surface: 225.68	Volume: 350.5
Hydrophobic surface: 474.942	Hydrophilic surface: 139.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.