MMsINC Database Search


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MMsINC code: MMs03463333

Type: Neutral
Formula: C₁₄H₂₀N₆O

SMILES:

OCC1CC(n2c3nc(nc(NC(C)C)c3nc2)N)C=C1

InChI:

InChI=1/C14H20N6O/c1-8(2)17-12-11-13(19-14(15)18-12)20(7-16-11)10-4-3-9(5-10)6-21/h3-4,7-10,21H,5-6H2,1-2H3,(H3,15,17,18,19)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1672 kcal/mol

Physical Properties
Molecular Weight: 288.355 g/mol	logS: -2.86108	SlogP: 1.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0555678	Sterimol/B1: 2.82116	Sterimol/B2: 3.92476	Sterimol/B3: 4.36046
Sterimol/B4: 5.88637	Sterimol/L: 16.5995

Surface and Volume Properties
Accessible surface: 544.317	Positive charged surface: 418.044	Negative charged surface: 126.273	Volume: 280.875
Hydrophobic surface: 290.697	Hydrophilic surface: 253.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.