MMsINC Database Search


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MMsINC code: MMs02797460

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)Cn1c2nc(C)c(N)cc2nc1C

InChI:

InChI=1/C16H18N4O/c1-10-14(17)8-15-16(18-10)20(11(2)19-15)9-12-4-6-13(21-3)7-5-12/h4-8H,9,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8515 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.52235	SlogP: 2.95364	Reactive groups: 0

Topological Properties
Globularity: 0.105345	Sterimol/B1: 2.26123	Sterimol/B2: 2.90373	Sterimol/B3: 4.3675
Sterimol/B4: 8.73105	Sterimol/L: 14.1224

Surface and Volume Properties
Accessible surface: 520.626	Positive charged surface: 368.865	Negative charged surface: 151.761	Volume: 281.375
Hydrophobic surface: 419.058	Hydrophilic surface: 101.568

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.