MMsINC Database Search


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MMsINC code: MMs01797739

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(C(=Nc2c1cc(N)cc2)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H13N3O3/c1-9-18-14-6-5-11(17)8-13(14)15(20)19(9)12-4-2-3-10(7-12)16(21)22/h2-8H,17H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3963 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.60696	SlogP: 2.6773	Reactive groups: 0

Topological Properties
Globularity: 0.100317	Sterimol/B1: 2.42392	Sterimol/B2: 4.0198	Sterimol/B3: 4.735
Sterimol/B4: 6.7019	Sterimol/L: 15.43

Surface and Volume Properties
Accessible surface: 512.208	Positive charged surface: 302.685	Negative charged surface: 209.523	Volume: 268.375
Hydrophobic surface: 308.619	Hydrophilic surface: 203.589

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01797740
IBS-ZINC02161421