MMsINC Database Search


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MMsINC code: MMs00487684

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C(NCc1ccccc1)c1[nH]ncc1

InChI:

InChI=1/C11H11N3O/c15-11(10-6-7-13-14-10)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6228 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -1.88787	SlogP: 1.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0919627	Sterimol/B1: 2.98307	Sterimol/B2: 3.61683	Sterimol/B3: 3.62366
Sterimol/B4: 4.69182	Sterimol/L: 14.1764

Surface and Volume Properties
Accessible surface: 424.071	Positive charged surface: 252.189	Negative charged surface: 171.882	Volume: 196.25
Hydrophobic surface: 311.856	Hydrophilic surface: 112.215

Pharmacophoric Properties
Hydrogen bond donors: 3	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.