MMsINC Database Search


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MMsINC code: MMs03077141

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)CCc1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C16H17N5O/c1-22-12-6-4-10(5-7-12)2-3-11-8-13-14(17)20-16(18)21-15(13)19-9-11/h4-9H,2-3H2,1H3,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1183 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.69633	SlogP: 1.98294	Reactive groups: 0

Topological Properties
Globularity: 0.0142135	Sterimol/B1: 2.55504	Sterimol/B2: 2.89789	Sterimol/B3: 3.88977
Sterimol/B4: 4.78656	Sterimol/L: 19.1454

Surface and Volume Properties
Accessible surface: 551.62	Positive charged surface: 384.278	Negative charged surface: 161.806	Volume: 281.375
Hydrophobic surface: 332.808	Hydrophilic surface: 218.812

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.