MMsINC Database Search


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MMsINC code: MMs02136693

Type: Neutral
Formula: C₁₁H₇N₃O

SMILES:

O=C1NC(=CC=C1C#N)c1ccncc1

InChI:

InChI=1/C11H7N3O/c12-7-9-1-2-10(14-11(9)15)8-3-5-13-6-4-8/h1-6H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0476 kcal/mol

Physical Properties
Molecular Weight: 197.197 g/mol	logS: -1.88586	SlogP: 1.00228	Reactive groups: 0

Topological Properties
Globularity: 9.12195e-07	Sterimol/B1: 2.09884	Sterimol/B2: 2.10146	Sterimol/B3: 2.42225
Sterimol/B4: 5.23794	Sterimol/L: 13.3552

Surface and Volume Properties
Accessible surface: 380.609	Positive charged surface: 218.794	Negative charged surface: 161.815	Volume: 184.375
Hydrophobic surface: 227.905	Hydrophilic surface: 152.704

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.