MMsINC Database Search


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MMsINC code: MMs02819767

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(CCCc1ccccc1)c1ccc(-n2c3N=C(NC(=O)c3nc2)N)cc1

InChI:

InChI=1/C20H19N5O2/c21-20-23-18-17(19(26)24-20)22-13-25(18)15-8-10-16(11-9-15)27-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H3,21,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8729 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.00645	SlogP: 2.57347	Reactive groups: 0

Topological Properties
Globularity: 0.025767	Sterimol/B1: 3.15241	Sterimol/B2: 3.57107	Sterimol/B3: 4.87816
Sterimol/B4: 5.23991	Sterimol/L: 21.2925

Surface and Volume Properties
Accessible surface: 650.898	Positive charged surface: 405.729	Negative charged surface: 245.169	Volume: 341.25
Hydrophobic surface: 463.925	Hydrophilic surface: 186.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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.