MMsINC Database Search


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MMsINC code: MMs03727529

Type: Neutral
Formula: C₁₃H₁₈N₆O

SMILES:

OCC(CCNc1ncnc2n(cnc12)CCC#N)C

InChI:

InChI=1/C13H18N6O/c1-10(7-20)3-5-15-12-11-13(17-8-16-12)19(9-18-11)6-2-4-14/h8-10,20H,2-3,5-7H2,1H3,(H,15,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5103 kcal/mol

Physical Properties
Molecular Weight: 274.328 g/mol	logS: -2.13573	SlogP: 1.43678	Reactive groups: 0

Topological Properties
Globularity: 0.0321239	Sterimol/B1: 2.43659	Sterimol/B2: 3.57654	Sterimol/B3: 3.86118
Sterimol/B4: 5.41984	Sterimol/L: 19.3369

Surface and Volume Properties
Accessible surface: 540.666	Positive charged surface: 422.217	Negative charged surface: 118.449	Volume: 269.875
Hydrophobic surface: 293.611	Hydrophilic surface: 247.055

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.