MMsINC Database Search


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MMsINC code: MMs02082057

Type: Neutral
Formula: C₁₂H₁₈N₆O

SMILES:

O1C(CN(CC1C)c1ncnc2n(nnc12)CC)C

InChI:

InChI=1/C12H18N6O/c1-4-18-12-10(15-16-18)11(13-7-14-12)17-5-8(2)19-9(3)6-17/h7-9H,4-6H2,1-3H3/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.564 kcal/mol

Physical Properties
Molecular Weight: 262.317 g/mol	logS: -2.22981	SlogP: 1.1212	Reactive groups: 0

Topological Properties
Globularity: 0.0545279	Sterimol/B1: 2.38912	Sterimol/B2: 3.9054	Sterimol/B3: 4.76519
Sterimol/B4: 5.06699	Sterimol/L: 15.1758

Surface and Volume Properties
Accessible surface: 495.672	Positive charged surface: 369.437	Negative charged surface: 126.235	Volume: 250.875
Hydrophobic surface: 314.609	Hydrophilic surface: 181.063

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

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.