MMsINC Database Search


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MMsINC code: MMs03412027

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C1N(c2c(N(c3ncccc13)CC)cncc2)C

InChI:

InChI=1/C14H14N4O/c1-3-18-12-9-15-8-6-11(12)17(2)14(19)10-5-4-7-16-13(10)18/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.623 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -1.47684	SlogP: 2.2246	Reactive groups: 0

Topological Properties
Globularity: 0.412721	Sterimol/B1: 2.16197	Sterimol/B2: 2.70955	Sterimol/B3: 6.25274
Sterimol/B4: 6.36398	Sterimol/L: 11.5523

Surface and Volume Properties
Accessible surface: 448.061	Positive charged surface: 332.427	Negative charged surface: 115.635	Volume: 244.5
Hydrophobic surface: 368.334	Hydrophilic surface: 79.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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.