MMsINC Database Search


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MMsINC code: MMs02645067

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

OC=1C2=NC(=O)C3=C(N2C=CC=1)c1c(N(CC)C3=O)cccc1

InChI:

InChI=1/C17H13N3O3/c1-2-19-11-7-4-3-6-10(11)14-13(17(19)23)16(22)18-15-12(21)8-5-9-20(14)15/h3-9,21H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.153 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -3.81036	SlogP: 1.9741	Reactive groups: 0

Topological Properties
Globularity: 0.0437101	Sterimol/B1: 2.01168	Sterimol/B2: 3.67233	Sterimol/B3: 4.34323
Sterimol/B4: 6.91217	Sterimol/L: 13.9465

Surface and Volume Properties
Accessible surface: 488.991	Positive charged surface: 286.474	Negative charged surface: 202.517	Volume: 271.25
Hydrophobic surface: 322.518	Hydrophilic surface: 166.473

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.