MMsINC Database Search


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MMsINC code: MMs00449159

Type: Neutral
Formula: C₁₀H₇N₃O₂

SMILES:

O=C1NC(=O)Nc2[nH]c3c(c12)cccc3

InChI:

InChI=1/C10H7N3O2/c14-9-7-5-3-1-2-4-6(5)11-8(7)12-10(15)13-9/h1-4H,(H3,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.97793 kcal/mol

Physical Properties
Molecular Weight: 201.185 g/mol	logS: -2.53906	SlogP: 1.4432	Reactive groups: 0

Topological Properties
Globularity: 2.00119e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09895	Sterimol/B3: 3.2538
Sterimol/B4: 5.07519	Sterimol/L: 12.2746

Surface and Volume Properties
Accessible surface: 365.504	Positive charged surface: 187.501	Negative charged surface: 172.159	Volume: 171.875
Hydrophobic surface: 190.347	Hydrophilic surface: 175.157

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.