MMsINC Database Search


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MMsINC code: MMs02215053

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(Nc1ccc(N)cc1N)C

InChI:

InChI=1/C8H11N3O/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,9-10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4212 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -1.03609	SlogP: 0.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0154698	Sterimol/B1: 2.42138	Sterimol/B2: 2.54281	Sterimol/B3: 3.58132
Sterimol/B4: 4.89298	Sterimol/L: 11.81

Surface and Volume Properties
Accessible surface: 357.889	Positive charged surface: 242.649	Negative charged surface: 115.239	Volume: 160
Hydrophobic surface: 199.224	Hydrophilic surface: 158.665

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.