MMsINC Database Search


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MMsINC code: MMs01882288

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C1N(CCC(=O)NN)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C15H13N3O3/c16-17-12(19)7-8-18-14(20)10-5-1-3-9-4-2-6-11(13(9)10)15(18)21/h1-6H,7-8,16H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5163 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -3.95302	SlogP: 0.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0437085	Sterimol/B1: 2.43025	Sterimol/B2: 2.8477	Sterimol/B3: 3.37808
Sterimol/B4: 7.26582	Sterimol/L: 15.3295

Surface and Volume Properties
Accessible surface: 491.019	Positive charged surface: 282.863	Negative charged surface: 197.085	Volume: 252.125
Hydrophobic surface: 295.545	Hydrophilic surface: 195.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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.