MMsINC Database Search


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MMsINC code: MMs00115026

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1ccc(NC(=O)C(N2C=Nc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C17H15N3O3/c1-11(16(22)19-12-6-8-13(21)9-7-12)20-10-18-15-5-3-2-4-14(15)17(20)23/h2-11,21H,1H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7796 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.94343	SlogP: 2.535	Reactive groups: 0

Topological Properties
Globularity: 0.0656515	Sterimol/B1: 2.15406	Sterimol/B2: 3.16979	Sterimol/B3: 4.398
Sterimol/B4: 7.22462	Sterimol/L: 16.6709

Surface and Volume Properties
Accessible surface: 541.264	Positive charged surface: 313.137	Negative charged surface: 228.127	Volume: 285.125
Hydrophobic surface: 383.662	Hydrophilic surface: 157.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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.