MMsINC Database Search


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MMsINC code: MMs01746168

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CC)C(C)C

InChI:

InChI=1/C17H20N4O/c1-5-21-16-13(15(20-21)19-17(22)10(2)3)9-12-8-11(4)6-7-14(12)18-16/h6-10H,5H2,1-4H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1801 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.11259	SlogP: 3.77372	Reactive groups: 0

Topological Properties
Globularity: 0.0298253	Sterimol/B1: 2.16027	Sterimol/B2: 2.55663	Sterimol/B3: 3.85372
Sterimol/B4: 9.58353	Sterimol/L: 16.1946

Surface and Volume Properties
Accessible surface: 581.451	Positive charged surface: 380.99	Negative charged surface: 189.078	Volume: 298.875
Hydrophobic surface: 449.993	Hydrophilic surface: 131.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.