MMsINC Database Search


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MMsINC code: MMs02451910

Type: Neutral
Formula: C₇H₁₀N₃O+

SMILES:

ONC(=N)c1cc[n+](cc1)C

InChI:

InChI=1/C7H10N3O/c1-10-4-2-6(3-5-10)7(8)9-11/h2-5,11H,1H3,(H2,8,9)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1478 kcal/mol

Physical Properties
Molecular Weight: 152.177 g/mol	logS: -0.25263	SlogP: 0.17447	Reactive groups: 0

Topological Properties
Globularity: 0.0106664	Sterimol/B1: 2.09674	Sterimol/B2: 2.51447	Sterimol/B3: 3.37242
Sterimol/B4: 4.12448	Sterimol/L: 11.6716

Surface and Volume Properties
Accessible surface: 338.295	Positive charged surface: 250.05	Negative charged surface: 88.2451	Volume: 148.25
Hydrophobic surface: 149.657	Hydrophilic surface: 188.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.