MMsINC Database Search


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MMsINC code: MMs01357319

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1NC(=O)N(c2nc(ccc12)-c1ccccc1)C

InChI:

InChI=1/C14H11N3O2/c1-17-12-10(13(18)16-14(17)19)7-8-11(15-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2857 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.28021	SlogP: 2.0482	Reactive groups: 0

Topological Properties
Globularity: 0.00514935	Sterimol/B1: 2.07296	Sterimol/B2: 2.10282	Sterimol/B3: 2.51292
Sterimol/B4: 7.27883	Sterimol/L: 13.8148

Surface and Volume Properties
Accessible surface: 444.967	Positive charged surface: 255.84	Negative charged surface: 183.817	Volume: 231.625
Hydrophobic surface: 305.044	Hydrophilic surface: 139.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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.