MMsINC Database Search


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MMsINC code: MMs01928515

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O(C)c1c2c3ncnc(N4CCN(CC4)C)c3[nH]c2ccc1

InChI:

InChI=1/C16H19N5O/c1-20-6-8-21(9-7-20)16-15-14(17-10-18-16)13-11(19-15)4-3-5-12(13)22-2/h3-5,10,19H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.592 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.7289	SlogP: 1.8715	Reactive groups: 0

Topological Properties
Globularity: 0.0235128	Sterimol/B1: 2.85036	Sterimol/B2: 3.33448	Sterimol/B3: 4.00901
Sterimol/B4: 6.42166	Sterimol/L: 16.3232

Surface and Volume Properties
Accessible surface: 533.45	Positive charged surface: 440.326	Negative charged surface: 87.738	Volume: 286.875
Hydrophobic surface: 439.995	Hydrophilic surface: 93.455

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

MMs01928516
IBS-ZINC05189626