MMsINC Database Search


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MMsINC code: MMs02162810

Type: Neutral
Formula: C₁₀H₇N₃O₂

SMILES:

o1nc(nc1C)-c1cc(N=C=O)ccc1

InChI:

InChI=1/C10H7N3O2/c1-7-12-10(13-15-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8718 kcal/mol

Physical Properties
Molecular Weight: 201.185 g/mol	logS: -3.27451	SlogP: 2.01232	Reactive groups: 1

Topological Properties
Globularity: 0.00657075	Sterimol/B1: 2.10391	Sterimol/B2: 2.51191	Sterimol/B3: 3.68641
Sterimol/B4: 4.12939	Sterimol/L: 14.4965

Surface and Volume Properties
Accessible surface: 396.654	Positive charged surface: 206.638	Negative charged surface: 190.015	Volume: 181.25
Hydrophobic surface: 248.675	Hydrophilic surface: 147.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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.