MMsINC Database Search


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MMsINC code: MMs02230698

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1cc2c(N=C(N)N(C(=O)c3ccccc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2107 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.23826	SlogP: 1.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0332609	Sterimol/B1: 2.64495	Sterimol/B2: 2.91027	Sterimol/B3: 3.19038
Sterimol/B4: 7.25992	Sterimol/L: 15.3396

Surface and Volume Properties
Accessible surface: 505.252	Positive charged surface: 314.46	Negative charged surface: 190.792	Volume: 267.25
Hydrophobic surface: 371.862	Hydrophilic surface: 133.39

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.