MMsINC Database Search


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MMsINC code: MMs02378058

Type: Neutral
Formula: C₇H₅N₃O

SMILES:

O=C(NC#N)c1cccnc1

InChI:

InChI=1/C7H5N3O/c8-5-10-7(11)6-2-1-3-9-4-6/h1-4H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2272 kcal/mol

Physical Properties
Molecular Weight: 147.137 g/mol	logS: -0.7062	SlogP: 0.292484	Reactive groups: 0

Topological Properties
Globularity: 1.91183e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09801	Sterimol/B3: 2.96656
Sterimol/B4: 4.12953	Sterimol/L: 11.8395

Surface and Volume Properties
Accessible surface: 320.338	Positive charged surface: 190.68	Negative charged surface: 129.657	Volume: 136.375
Hydrophobic surface: 164.646	Hydrophilic surface: 155.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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.