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MMsINC code: MMs03949037

Type: Ionized
Formula: C₁₀H₁₄N₃O+

SMILES:

O=C1C=C(NCCc2[nH+]c[nH]c2)CC1

InChI:

InChI=1/C10H13N3O/c14-10-2-1-8(5-10)12-4-3-9-6-11-7-13-9/h5-7,12H,1-4H2,(H,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9466 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -0.735	SlogP: 0.20767	Reactive groups: 1

Topological Properties
Globularity: 0.0623566	Sterimol/B1: 2.48082	Sterimol/B2: 3.70388	Sterimol/B3: 3.72423
Sterimol/B4: 4.16118	Sterimol/L: 13.7719

Surface and Volume Properties
Accessible surface: 425.823	Positive charged surface: 340.114	Negative charged surface: 85.7088	Volume: 193.875
Hydrophobic surface: 244.098	Hydrophilic surface: 181.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03949036
TOSLAB-ZINC04741502