MMsINC Database Search


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MMsINC code: MMs01084501

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O(n1c2c(nc1-c1[nH]c3c(n1)cccc3)cccc2)CC

InChI:

InChI=1/C16H14N4O/c1-2-21-20-14-10-6-5-9-13(14)19-16(20)15-17-11-7-3-4-8-12(11)18-15/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5849 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -5.52322	SlogP: 3.0281	Reactive groups: 0

Topological Properties
Globularity: 0.0163328	Sterimol/B1: 2.0998	Sterimol/B2: 2.53981	Sterimol/B3: 2.67544
Sterimol/B4: 8.7233	Sterimol/L: 15.4217

Surface and Volume Properties
Accessible surface: 510.786	Positive charged surface: 306.562	Negative charged surface: 204.224	Volume: 267.75
Hydrophobic surface: 422.855	Hydrophilic surface: 87.931

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.