MMsINC Database Search


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MMsINC code: MMs02747935

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C(=O)c1nc(C)c(nc1NC(=O)c1ccccc1)-c1[nH]ccc1)CC

InChI:

InChI=1/C19H18N4O3/c1-3-26-19(25)16-17(23-18(24)13-8-5-4-6-9-13)22-15(12(2)21-16)14-10-7-11-20-14/h4-11,20H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.058 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.1323	SlogP: 3.20912	Reactive groups: 0

Topological Properties
Globularity: 0.0184388	Sterimol/B1: 2.22919	Sterimol/B2: 2.50637	Sterimol/B3: 2.81914
Sterimol/B4: 12.2609	Sterimol/L: 15.9755

Surface and Volume Properties
Accessible surface: 615.994	Positive charged surface: 377.285	Negative charged surface: 238.709	Volume: 330.5
Hydrophobic surface: 457.473	Hydrophilic surface: 158.521

Pharmacophoric Properties
Hydrogen bond donors: 2	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.