MMsINC Database Search


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MMsINC code: MMs00704712

Type: Ionized
Formula: C₁₅H₁₈N₅O₂+

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)C[NH+](Cc1ccccc1)C)C

InChI:

InChI=1/C15H17N5O2/c1-19(8-10-6-4-3-5-7-10)9-11-16-12-13(17-11)20(2)15(22)18-14(12)21/h3-7H,8-9H2,1-2H3,(H,16,17)(H,18,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.7221 kcal/mol

Physical Properties
Molecular Weight: 300.342 g/mol	logS: -2.34709	SlogP: 0.457	Reactive groups: 0

Topological Properties
Globularity: 0.0532659	Sterimol/B1: 2.33766	Sterimol/B2: 3.24488	Sterimol/B3: 3.54594
Sterimol/B4: 7.04481	Sterimol/L: 15.7936

Surface and Volume Properties
Accessible surface: 545.589	Positive charged surface: 389.153	Negative charged surface: 156.436	Volume: 287
Hydrophobic surface: 350.496	Hydrophilic surface: 195.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00704711
CHEMBRIDGE-ZINC02219789