MMsINC Database Search


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MMsINC code: MMs00074338

Type: Neutral
Formula: C₁₀H₇N₃O

SMILES:

O=C1NC=Nc2c1[nH]c1c2cccc1

InChI:

InChI=1/C10H7N3O/c14-10-9-8(11-5-12-10)6-3-1-2-4-7(6)13-9/h1-5,13H,(H,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7954 kcal/mol

Physical Properties
Molecular Weight: 185.186 g/mol	logS: -2.53055	SlogP: 1.5711	Reactive groups: 0

Topological Properties
Globularity: 8.45463e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09882	Sterimol/B3: 2.90241
Sterimol/B4: 4.99573	Sterimol/L: 11.5987

Surface and Volume Properties
Accessible surface: 362.777	Positive charged surface: 211.183	Negative charged surface: 145.751	Volume: 167.375
Hydrophobic surface: 208.78	Hydrophilic surface: 153.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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.