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MMsINC code: MMs03372378

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O1CCN(CC1)c1ccc(Nc2ncnc3c2ccc(c3)C(O)=O)cc1

InChI:

InChI=1/C19H18N4O3/c24-19(25)13-1-6-16-17(11-13)20-12-21-18(16)22-14-2-4-15(5-3-14)23-7-9-26-10-8-23/h1-6,11-12H,7-10H2,(H,24,25)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.262 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.25429	SlogP: 2.9082	Reactive groups: 0

Topological Properties
Globularity: 0.0270632	Sterimol/B1: 3.16842	Sterimol/B2: 3.39599	Sterimol/B3: 4.14819
Sterimol/B4: 4.71082	Sterimol/L: 19.2159

Surface and Volume Properties
Accessible surface: 586.162	Positive charged surface: 400.907	Negative charged surface: 180.673	Volume: 322.375
Hydrophobic surface: 394.382	Hydrophilic surface: 191.78

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03372379
PUBCHEM-ZINC05757156