MMsINC Database Search


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MMsINC code: MMs01733824

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

Oc1c(\C=N\NC(=O)c2ccncc2)c(cnc1C)CO

InChI:

InChI=1/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5468 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -0.74433	SlogP: 1.01322	Reactive groups: 0

Topological Properties
Globularity: 0.00709712	Sterimol/B1: 2.07313	Sterimol/B2: 2.46564	Sterimol/B3: 2.51737
Sterimol/B4: 8.59326	Sterimol/L: 15.361

Surface and Volume Properties
Accessible surface: 523.373	Positive charged surface: 384.135	Negative charged surface: 139.238	Volume: 263.625
Hydrophobic surface: 347.321	Hydrophilic surface: 176.052

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.