MMsINC Database Search


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MMsINC code: MMs00316604

Type: Neutral
Formula: C₁₄H₁₁N₇O

SMILES:

O1CCCC1Cn1c2nc(C#N)c(nc2c(C#N)c1N)C#N

InChI:

InChI=1/C14H11N7O/c15-4-9-12-14(20-11(6-17)10(5-16)19-12)21(13(9)18)7-8-2-1-3-22-8/h8H,1-3,7,18H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7258 kcal/mol

Physical Properties
Molecular Weight: 293.29 g/mol	logS: -2.81672	SlogP: 1.07395	Reactive groups: 0

Topological Properties
Globularity: 0.087356	Sterimol/B1: 3.30129	Sterimol/B2: 3.54898	Sterimol/B3: 5.04777
Sterimol/B4: 7.35199	Sterimol/L: 14.0004

Surface and Volume Properties
Accessible surface: 518.189	Positive charged surface: 319.092	Negative charged surface: 199.098	Volume: 266
Hydrophobic surface: 204.369	Hydrophilic surface: 313.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.