MMsINC Database Search


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MMsINC code: MMs00821963

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(N\N=C\C1CCC=CC1)c1cccnc1

InChI:

InChI=1/C13H15N3O/c17-13(12-7-4-8-14-10-12)16-15-9-11-5-2-1-3-6-11/h1-2,4,7-11H,3,5-6H2,(H,16,17)/b15-9+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.687 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -1.20231	SlogP: 2.1535	Reactive groups: 0

Topological Properties
Globularity: 0.0509555	Sterimol/B1: 3.00526	Sterimol/B2: 3.37017	Sterimol/B3: 3.61855
Sterimol/B4: 3.90776	Sterimol/L: 16.4764

Surface and Volume Properties
Accessible surface: 473.605	Positive charged surface: 330.676	Negative charged surface: 142.929	Volume: 230.75
Hydrophobic surface: 359.374	Hydrophilic surface: 114.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.