MMsINC Database Search


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MMsINC code: MMs01694934

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O=C1N(NC(=O)C=C1)CCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N5O3/c26-17(11-12-25-19(28)10-9-18(27)24-25)21-14-7-5-13(6-8-14)20-22-15-3-1-2-4-16(15)23-20/h1-10H,11-12H2,(H,21,26)(H,22,23)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4141 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -5.57998	SlogP: 1.9881	Reactive groups: 0

Topological Properties
Globularity: 0.0163347	Sterimol/B1: 3.21688	Sterimol/B2: 3.42257	Sterimol/B3: 4.35995
Sterimol/B4: 4.39039	Sterimol/L: 22.4328

Surface and Volume Properties
Accessible surface: 650.144	Positive charged surface: 366.812	Negative charged surface: 283.332	Volume: 341.25
Hydrophobic surface: 459.49	Hydrophilic surface: 190.654

Pharmacophoric Properties
Hydrogen bond donors: 4	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.