MMsINC Database Search


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MMsINC code: MMs03418427

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=N)c1nc(OC)nc(N)c1

InChI:

InChI=1/C13H14N4O2/c1-18-9-5-3-8(4-6-9)12(15)10-7-11(14)17-13(16-10)19-2/h3-7,15H,1-2H3,(H2,14,16,17)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8947 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -3.44887	SlogP: 1.49217	Reactive groups: 0

Topological Properties
Globularity: 0.0259321	Sterimol/B1: 2.53915	Sterimol/B2: 3.04803	Sterimol/B3: 4.18773
Sterimol/B4: 6.67408	Sterimol/L: 14.7491

Surface and Volume Properties
Accessible surface: 495.837	Positive charged surface: 363.063	Negative charged surface: 132.774	Volume: 245.25
Hydrophobic surface: 324.72	Hydrophilic surface: 171.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.