MMsINC Database Search


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MMsINC code: MMs00325439

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)Nc1cc(ccc1)C)C

InChI:

InChI=1/C14H15N5O2/c1-8-5-4-6-9(7-8)15-13-16-10-11(17-13)18(2)14(21)19(3)12(10)20/h4-7H,1-3H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.26913 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.4903	SlogP: 2.10352	Reactive groups: 0

Topological Properties
Globularity: 0.0252423	Sterimol/B1: 2.54559	Sterimol/B2: 3.65732	Sterimol/B3: 3.84132
Sterimol/B4: 4.99086	Sterimol/L: 16.0663

Surface and Volume Properties
Accessible surface: 512.058	Positive charged surface: 362.184	Negative charged surface: 149.874	Volume: 262.5
Hydrophobic surface: 363.169	Hydrophilic surface: 148.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.