MMsINC Database Search


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MMsINC code: MMs03698943

Type: Neutral
Formula: C₁₉H₂₀N₅O₂+

SMILES:

O=C(NNC(=C)c1cc(NC(=O)C)ccc1)c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C19H19N5O2/c1-12(15-7-6-8-16(11-15)21-14(3)25)22-23-19(26)18-13(2)20-17-9-4-5-10-24(17)18/h4-11,22H,1H2,2-3H3,(H2,21,23,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.493 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -4.43176	SlogP: 1.92552	Reactive groups: 1

Topological Properties
Globularity: 0.0630825	Sterimol/B1: 2.17305	Sterimol/B2: 2.67909	Sterimol/B3: 5.47285
Sterimol/B4: 7.98542	Sterimol/L: 19.7496

Surface and Volume Properties
Accessible surface: 640.829	Positive charged surface: 380.408	Negative charged surface: 260.421	Volume: 338
Hydrophobic surface: 453.153	Hydrophilic surface: 187.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.