MMsINC Database Search


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MMsINC code: MMs01620120

Type: Neutral
Formula: C₁₇H₂₄N₅OPS

SMILES:

S=C(N(C)c1ccc(O)cc1)N=P(N(C)C)(N(C)C)c1ccncc1

InChI:

InChI=1/C17H24N5OPS/c1-20(2)24(21(3)4,16-10-12-18-13-11-16)19-17(25)22(5)14-6-8-15(23)9-7-14/h6-13,23H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.586 kcal/mol

Physical Properties
Molecular Weight: 377.453 g/mol	logS: -2.01085	SlogP: 3.0933	Reactive groups: 0

Topological Properties
Globularity: 0.175601	Sterimol/B1: 1.9759	Sterimol/B2: 3.49819	Sterimol/B3: 6.97054
Sterimol/B4: 7.07661	Sterimol/L: 16.9422

Surface and Volume Properties
Accessible surface: 595.234	Positive charged surface: 473.265	Negative charged surface: 121.969	Volume: 358.625
Hydrophobic surface: 505.417	Hydrophilic surface: 89.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	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.