MMsINC Database Search


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MMsINC code: MMs00131800

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(NCc1ccccc1)Cn1nc(nn1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H20N6O/c1-23(2)16-10-8-15(9-11-16)18-20-22-24(21-18)13-17(25)19-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5006 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -3.78301	SlogP: 2.2553	Reactive groups: 0

Topological Properties
Globularity: 0.0194851	Sterimol/B1: 2.5772	Sterimol/B2: 4.14066	Sterimol/B3: 4.49824
Sterimol/B4: 4.59647	Sterimol/L: 21.4769

Surface and Volume Properties
Accessible surface: 640.383	Positive charged surface: 417.221	Negative charged surface: 223.162	Volume: 327.125
Hydrophobic surface: 526.429	Hydrophilic surface: 113.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.