MMsINC Database Search


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MMsINC code: MMs03076690

Type: Neutral
Formula: C₁₁H₁₅N₅O₃S

SMILES:

S1C(CO)C(O)CC1n1c2nc(nc(OC)c2nc1)N

InChI:

InChI=1/C11H15N5O3S/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5888 kcal/mol

Physical Properties
Molecular Weight: 297.339 g/mol	logS: -2.86835	SlogP: -0.1301	Reactive groups: 0

Topological Properties
Globularity: 0.0752487	Sterimol/B1: 3.50862	Sterimol/B2: 4.12789	Sterimol/B3: 4.54444
Sterimol/B4: 5.57647	Sterimol/L: 13.9988

Surface and Volume Properties
Accessible surface: 489.345	Positive charged surface: 395.258	Negative charged surface: 94.0874	Volume: 254
Hydrophobic surface: 263.458	Hydrophilic surface: 225.887

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.