MMsINC Database Search


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MMsINC code: MMs03428105

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C14H18N4O2/c1-3-20-11-5-4-9(7-12(11)19-2)6-10-8-17-14(16)18-13(10)15/h4-5,7-8H,3,6H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9558 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -2.8734	SlogP: 1.63907	Reactive groups: 0

Topological Properties
Globularity: 0.126694	Sterimol/B1: 2.90607	Sterimol/B2: 2.93953	Sterimol/B3: 5.18459
Sterimol/B4: 6.79595	Sterimol/L: 14.9842

Surface and Volume Properties
Accessible surface: 515.389	Positive charged surface: 399.209	Negative charged surface: 116.18	Volume: 264.375
Hydrophobic surface: 320.985	Hydrophilic surface: 194.404

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.