MMsINC Database Search


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MMsINC code: MMs02702756

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C1N(c2c(cc(cc2)C)C1=C(C#N)C#N)CC

InChI:

InChI=1/C14H11N3O/c1-3-17-12-5-4-9(2)6-11(12)13(14(17)18)10(7-15)8-16/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6842 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.68425	SlogP: 2.16229	Reactive groups: 0

Topological Properties
Globularity: 0.0527717	Sterimol/B1: 2.04639	Sterimol/B2: 2.92964	Sterimol/B3: 3.4146
Sterimol/B4: 8.3298	Sterimol/L: 11.5437

Surface and Volume Properties
Accessible surface: 446.706	Positive charged surface: 245.298	Negative charged surface: 201.408	Volume: 234.5
Hydrophobic surface: 259.39	Hydrophilic surface: 187.316

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.