MMsINC Database Search


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MMsINC code: MMs03076446

Type: Neutral
Formula: C₁₅H₂₀N₆O

SMILES:

OCC1CC(n2c3nc(nc(N(C)C4CC4)c3nc2)N)C=C1

InChI:

InChI=1/C15H20N6O/c1-20(10-4-5-10)13-12-14(19-15(16)18-13)21(8-17-12)11-3-2-9(6-11)7-22/h2-3,8-11,22H,4-7H2,1H3,(H2,16,18,19)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5063 kcal/mol

Physical Properties
Molecular Weight: 300.366 g/mol	logS: -2.88999	SlogP: 1.2121	Reactive groups: 0

Topological Properties
Globularity: 0.0551915	Sterimol/B1: 2.22997	Sterimol/B2: 2.504	Sterimol/B3: 4.78633
Sterimol/B4: 7.57331	Sterimol/L: 16.9982

Surface and Volume Properties
Accessible surface: 555.961	Positive charged surface: 439.052	Negative charged surface: 116.909	Volume: 292
Hydrophobic surface: 328.586	Hydrophilic surface: 227.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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.