MMsINC Database Search


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MMsINC code: MMs00528440

Type: Neutral
Formula: C₉H₅N₃O₂

SMILES:

O=C1c2c(NC1=O)ccc1c2n[nH]c1

InChI:

InChI=1/C9H5N3O2/c13-8-6-5(11-9(8)14)2-1-4-3-10-12-7(4)6/h1-3H,(H,10,12)(H,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4132 kcal/mol

Physical Properties
Molecular Weight: 187.158 g/mol	logS: -2.32344	SlogP: 0.6977	Reactive groups: 0

Topological Properties
Globularity: 1.32925e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09835	Sterimol/B3: 2.54604
Sterimol/B4: 6.22001	Sterimol/L: 11.1498

Surface and Volume Properties
Accessible surface: 346.252	Positive charged surface: 181.285	Negative charged surface: 158.856	Volume: 156.25
Hydrophobic surface: 118.794	Hydrophilic surface: 227.458

Pharmacophoric Properties
Hydrogen bond donors: 3	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.