MMsINC Database Search


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MMsINC code: MMs00605299

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(NC(=O)C(N2C=Nc3c(cccc3)C2=O)C)ccc1

InChI:

InChI=1/C18H17N3O3/c1-12(17(22)20-13-6-5-7-14(10-13)24-2)21-11-19-16-9-4-3-8-15(16)18(21)23/h3-12H,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.75 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.35576	SlogP: 2.838	Reactive groups: 0

Topological Properties
Globularity: 0.0628832	Sterimol/B1: 2.10634	Sterimol/B2: 3.67054	Sterimol/B3: 4.14181
Sterimol/B4: 8.75186	Sterimol/L: 15.9387

Surface and Volume Properties
Accessible surface: 574.143	Positive charged surface: 362.23	Negative charged surface: 211.913	Volume: 304.625
Hydrophobic surface: 454.461	Hydrophilic surface: 119.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.