MMsINC Database Search


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MMsINC code: MMs01787326

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCOC

InChI:

InChI=1/C14H15N3O2/c1-19-8-4-7-17-9-15-12-10-5-2-3-6-11(10)16-13(12)14(17)18/h2-3,5-6,9,16H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5925 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.76897	SlogP: 2.32	Reactive groups: 0

Topological Properties
Globularity: 0.0335937	Sterimol/B1: 2.45737	Sterimol/B2: 3.62727	Sterimol/B3: 4.14769
Sterimol/B4: 4.19073	Sterimol/L: 16.9538

Surface and Volume Properties
Accessible surface: 490.994	Positive charged surface: 346.986	Negative charged surface: 139.171	Volume: 246.25
Hydrophobic surface: 383.225	Hydrophilic surface: 107.769

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