MMsINC Database Search


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MMsINC code: MMs02419745

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

O1C(n2c3nc(nc(N(C)C)c3nc2)N)C(O)CC1CO

InChI:

InChI=1/C12H18N6O3/c1-17(2)9-8-10(16-12(13)15-9)18(5-14-8)11-7(20)3-6(4-19)21-11/h5-7,11,19-20H,3-4H2,1-2H3,(H2,13,15,16)/t6-,7+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.403 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -1.89614	SlogP: -0.7893	Reactive groups: 0

Topological Properties
Globularity: 0.0662697	Sterimol/B1: 3.10874	Sterimol/B2: 3.68319	Sterimol/B3: 3.77478
Sterimol/B4: 5.92699	Sterimol/L: 15.123

Surface and Volume Properties
Accessible surface: 525.436	Positive charged surface: 451.66	Negative charged surface: 73.776	Volume: 265.125
Hydrophobic surface: 305.37	Hydrophilic surface: 220.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.