MMsINC Database Search


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MMsINC code: MMs02815040

Type: Neutral
Formula: C₁₀H₇N₃O₂

SMILES:

O(C(=O)C)c1cccnc1C(C#N)C#N

InChI:

InChI=1/C10H7N3O2/c1-7(14)15-9-3-2-4-13-10(9)8(5-11)6-12/h2-4,8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8392 kcal/mol

Physical Properties
Molecular Weight: 201.185 g/mol	logS: -1.29751	SlogP: 1.13767	Reactive groups: 0

Topological Properties
Globularity: 0.151342	Sterimol/B1: 3.74238	Sterimol/B2: 3.80431	Sterimol/B3: 4.18162
Sterimol/B4: 5.88565	Sterimol/L: 10.8872

Surface and Volume Properties
Accessible surface: 404.933	Positive charged surface: 209.342	Negative charged surface: 195.591	Volume: 186.75
Hydrophobic surface: 221.001	Hydrophilic surface: 183.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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.