MMsINC Database Search


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MMsINC code: MMs02798324

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

OC(CNc1ncnc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C14H16N6O/c1-10(21)7-15-13-12-14(17-9-16-13)20(19-18-12)8-11-5-3-2-4-6-11/h2-6,9-10,21H,7-8H2,1H3,(H,15,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0135 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -2.71832	SlogP: 1.3287	Reactive groups: 0

Topological Properties
Globularity: 0.079229	Sterimol/B1: 3.13898	Sterimol/B2: 4.25767	Sterimol/B3: 4.33679
Sterimol/B4: 4.7605	Sterimol/L: 16.2758

Surface and Volume Properties
Accessible surface: 536.123	Positive charged surface: 357.17	Negative charged surface: 178.954	Volume: 271.625
Hydrophobic surface: 334.834	Hydrophilic surface: 201.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.