MMsINC Database Search


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MMsINC code: MMs01751162

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O(C)c1c2c3N=CNC(=O)c3[nH]c2ccc1

InChI:

InChI=1/C11H9N3O2/c1-16-7-4-2-3-6-8(7)9-10(14-6)11(15)13-5-12-9/h2-5,14H,1H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8745 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -2.58093	SlogP: 1.5797	Reactive groups: 0

Topological Properties
Globularity: 0.00857331	Sterimol/B1: 2.37256	Sterimol/B2: 2.37752	Sterimol/B3: 2.57434
Sterimol/B4: 7.14757	Sterimol/L: 11.1299

Surface and Volume Properties
Accessible surface: 399.427	Positive charged surface: 271.77	Negative charged surface: 121.57	Volume: 193
Hydrophobic surface: 246.321	Hydrophilic surface: 153.106

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.