MMsINC Database Search


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MMsINC code: MMs03132972

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

o1c(ccc1C(=O)NNC(=O)c1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H13N3O3/c21-16(13-7-4-10-18-11-13)19-20-17(22)15-9-8-14(23-15)12-5-2-1-3-6-12/h1-11H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7842 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -4.47201	SlogP: 2.4164	Reactive groups: 0

Topological Properties
Globularity: 1.80329e-07	Sterimol/B1: 2.09766	Sterimol/B2: 2.10204	Sterimol/B3: 3.01451
Sterimol/B4: 7.16446	Sterimol/L: 19.1077

Surface and Volume Properties
Accessible surface: 557.825	Positive charged surface: 316.145	Negative charged surface: 241.68	Volume: 288
Hydrophobic surface: 438.389	Hydrophilic surface: 119.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.