MMsINC Database Search


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MMsINC code: MMs01808703

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

O(Cc1cccnc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc1

InChI:

InChI=1/C20H19N5O3/c1-23-17-16(18(26)24(2)20(23)27)25(12-14-7-4-3-5-8-14)19(22-17)28-13-15-9-6-10-21-11-15/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6331 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -3.61811	SlogP: 3.08	Reactive groups: 0

Topological Properties
Globularity: 0.0911551	Sterimol/B1: 2.14406	Sterimol/B2: 2.55407	Sterimol/B3: 5.07462
Sterimol/B4: 10.4163	Sterimol/L: 16.7636

Surface and Volume Properties
Accessible surface: 629.213	Positive charged surface: 459.253	Negative charged surface: 169.959	Volume: 351.75
Hydrophobic surface: 515.997	Hydrophilic surface: 113.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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.