MMsINC Database Search


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MMsINC code: MMs01883103

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)C)CC(C)C

InChI:

InChI=1/C17H20N4O/c1-10(2)7-15(22)19-16-13-9-12-6-5-11(3)8-14(12)18-17(13)21(4)20-16/h5-6,8-10H,7H2,1-4H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4146 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.61405	SlogP: 3.77372	Reactive groups: 0

Topological Properties
Globularity: 0.0179321	Sterimol/B1: 2.91178	Sterimol/B2: 3.2426	Sterimol/B3: 3.95021
Sterimol/B4: 6.38415	Sterimol/L: 18.1575

Surface and Volume Properties
Accessible surface: 573.594	Positive charged surface: 396.028	Negative charged surface: 166.961	Volume: 297.25
Hydrophobic surface: 462.972	Hydrophilic surface: 110.622

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.