MMsINC Database Search


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MMsINC code: MMs02179944

Type: Neutral
Formula: C₁₄H₁₁N₅O

SMILES:

O=C1N(c2c(C=3N(C#N)C(N=C(C1=3)C)=N)cccc2)C

InChI:

InChI=1/C14H11N5O/c1-8-11-12(19(7-15)14(16)17-8)9-5-3-4-6-10(9)18(2)13(11)20/h3-6,16H,1-2H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0137 kcal/mol

Physical Properties
Molecular Weight: 265.276 g/mol	logS: -3.52329	SlogP: 1.56645	Reactive groups: 0

Topological Properties
Globularity: 0.0149217	Sterimol/B1: 2.37526	Sterimol/B2: 2.51076	Sterimol/B3: 3.14105
Sterimol/B4: 8.03271	Sterimol/L: 12.0403

Surface and Volume Properties
Accessible surface: 446.45	Positive charged surface: 276.207	Negative charged surface: 170.243	Volume: 238
Hydrophobic surface: 282.957	Hydrophilic surface: 163.493

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.