MMsINC Database Search


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MMsINC code: MMs03018862

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1NC(=NC(=O)C1CC=C)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.96729 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.15199	SlogP: 1.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0654786	Sterimol/B1: 2.097	Sterimol/B2: 3.39088	Sterimol/B3: 3.44493
Sterimol/B4: 6.38187	Sterimol/L: 15.8304

Surface and Volume Properties
Accessible surface: 497.661	Positive charged surface: 301.841	Negative charged surface: 195.819	Volume: 248.625
Hydrophobic surface: 317.589	Hydrophilic surface: 180.072

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

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.