MMsINC Database Search


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MMsINC code: MMs01741188

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=C(NO)c1nc2c(cc1)cccc2

InChI:

InChI=1/C10H8N2O2/c13-10(12-14)9-6-5-7-3-1-2-4-8(7)11-9/h1-6,14H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8599 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.18185	SlogP: 1.3538	Reactive groups: 0

Topological Properties
Globularity: 8.27756e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09842	Sterimol/B3: 3.74916
Sterimol/B4: 4.76882	Sterimol/L: 12.6585

Surface and Volume Properties
Accessible surface: 376.224	Positive charged surface: 196.383	Negative charged surface: 174.305	Volume: 172.25
Hydrophobic surface: 230.377	Hydrophilic surface: 145.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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.