MMsINC Database Search


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MMsINC code: MMs01016253

Type: Neutral
Formula: C₁₁H₁₄N₆O

SMILES:

O=C(N1CCN(CC1)c1ncnc2[nH]cnc12)C

InChI:

InChI=1/C11H14N6O/c1-8(18)16-2-4-17(5-3-16)11-9-10(13-6-12-9)14-7-15-11/h6-7H,2-5H2,1H3,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.448 kcal/mol

Physical Properties
Molecular Weight: 246.274 g/mol	logS: -1.93339	SlogP: 0.0214	Reactive groups: 0

Topological Properties
Globularity: 0.064002	Sterimol/B1: 2.54402	Sterimol/B2: 3.52079	Sterimol/B3: 4.26813
Sterimol/B4: 5.68508	Sterimol/L: 13.6918

Surface and Volume Properties
Accessible surface: 443.981	Positive charged surface: 361.403	Negative charged surface: 82.5778	Volume: 223.75
Hydrophobic surface: 290.147	Hydrophilic surface: 153.834

Pharmacophoric Properties
Hydrogen bond donors: 3	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.