MMsINC Database Search


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MMsINC code: MMs01741666

Type: Neutral
Formula: C₁₅H₁₆N₄OS

SMILES:

S1CCN(CC1)c1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C15H16N4OS/c1-20-10-2-3-12-11(8-10)13-14(18-12)15(17-9-16-13)19-4-6-21-7-5-19/h2-3,8-9,18H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.256 kcal/mol

Physical Properties
Molecular Weight: 300.386 g/mol	logS: -3.82289	SlogP: 2.6729	Reactive groups: 0

Topological Properties
Globularity: 0.0258483	Sterimol/B1: 3.2156	Sterimol/B2: 3.26672	Sterimol/B3: 4.22272
Sterimol/B4: 5.97111	Sterimol/L: 16.5968

Surface and Volume Properties
Accessible surface: 518.758	Positive charged surface: 373.881	Negative charged surface: 138.367	Volume: 275.125
Hydrophobic surface: 377.583	Hydrophilic surface: 141.175

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.