MMsINC Database Search


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MMsINC code: MMs02225911

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

O=C1NC(=O)N(c2ncc(nc12)-c1ccc(cc1)C)C

InChI:

InChI=1/C14H12N4O2/c1-8-3-5-9(6-4-8)10-7-15-12-11(16-10)13(19)17-14(20)18(12)2/h3-7H,1-2H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5232 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -2.64891	SlogP: 1.75162	Reactive groups: 0

Topological Properties
Globularity: 0.00658191	Sterimol/B1: 2.10267	Sterimol/B2: 2.51217	Sterimol/B3: 4.02128
Sterimol/B4: 4.8523	Sterimol/L: 15.4631

Surface and Volume Properties
Accessible surface: 477.311	Positive charged surface: 303.633	Negative charged surface: 168.368	Volume: 241.625
Hydrophobic surface: 321.482	Hydrophilic surface: 155.829

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.