MMsINC Database Search


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MMsINC code: MMs01830033

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C(=O)c1ccc(cc1)\C=N\NC(=O)c1n2C=C(C=Cc2nc1C)C)C

InChI:

InChI=1/C19H18N4O3/c1-12-4-9-16-21-13(2)17(23(16)11-12)18(24)22-20-10-14-5-7-15(8-6-14)19(25)26-3/h4-11H,1-3H3,(H,22,24)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4731 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.63398	SlogP: 2.62962	Reactive groups: 0

Topological Properties
Globularity: 0.0485465	Sterimol/B1: 1.98787	Sterimol/B2: 3.53019	Sterimol/B3: 4.74348
Sterimol/B4: 9.41369	Sterimol/L: 19.6162

Surface and Volume Properties
Accessible surface: 654.121	Positive charged surface: 406.988	Negative charged surface: 247.133	Volume: 333
Hydrophobic surface: 523.671	Hydrophilic surface: 130.45

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.