MMsINC Database Search


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MMsINC code: MMs01805375

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

OCCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C13H14N4O/c1-8-2-3-10-9(6-8)11-12(17-10)13(14-4-5-18)16-7-15-11/h2-3,6-7,17-18H,4-5H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4569 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.77222	SlogP: 1.82372	Reactive groups: 0

Topological Properties
Globularity: 0.0144335	Sterimol/B1: 2.60062	Sterimol/B2: 2.71797	Sterimol/B3: 4.59542
Sterimol/B4: 5.3036	Sterimol/L: 15.3634

Surface and Volume Properties
Accessible surface: 479.891	Positive charged surface: 337.306	Negative charged surface: 136.956	Volume: 231.625
Hydrophobic surface: 324.08	Hydrophilic surface: 155.811

Pharmacophoric Properties
Hydrogen bond donors: 3	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.