MMsINC Database Search


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MMsINC code: MMs02082141

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2n(nnc12)CC

InChI:

InChI=1/C14H16N6O/c1-3-20-14-12(18-19-20)13(16-9-17-14)15-8-10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3023 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -2.97124	SlogP: 2.3947	Reactive groups: 0

Topological Properties
Globularity: 0.0511799	Sterimol/B1: 2.97811	Sterimol/B2: 3.35042	Sterimol/B3: 4.15772
Sterimol/B4: 5.90048	Sterimol/L: 18.3474

Surface and Volume Properties
Accessible surface: 540.388	Positive charged surface: 387.792	Negative charged surface: 152.596	Volume: 271.375
Hydrophobic surface: 373.692	Hydrophilic surface: 166.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.