MMsINC Database Search


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MMsINC code: MMs00087431

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O(C)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C11H9N3O/c1-15-11-10-9(12-6-13-11)7-4-2-3-5-8(7)14-10/h2-6,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8897 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -2.75476	SlogP: 2.1197	Reactive groups: 0

Topological Properties
Globularity: 0.00712647	Sterimol/B1: 2.37462	Sterimol/B2: 2.37577	Sterimol/B3: 3.1637
Sterimol/B4: 5.62958	Sterimol/L: 12.6019

Surface and Volume Properties
Accessible surface: 393.953	Positive charged surface: 271.913	Negative charged surface: 115.798	Volume: 187.5
Hydrophobic surface: 295.903	Hydrophilic surface: 98.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.