MMsINC Database Search


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MMsINC code: MMs00130927

Type: Neutral
Formula: C₁₄H₁₁N₅O₂S

SMILES:

S(Cc1cccnc1)c1nnnn1-c1cc2OCOc2cc1

InChI:

InChI=1/C14H11N5O2S/c1-2-10(7-15-5-1)8-22-14-16-17-18-19(14)11-3-4-12-13(6-11)21-9-20-12/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4152 kcal/mol

Physical Properties
Molecular Weight: 313.341 g/mol	logS: -3.14133	SlogP: 2.3447	Reactive groups: 0

Topological Properties
Globularity: 0.0611145	Sterimol/B1: 2.62632	Sterimol/B2: 2.69553	Sterimol/B3: 4.59122
Sterimol/B4: 7.20118	Sterimol/L: 16.174

Surface and Volume Properties
Accessible surface: 525.695	Positive charged surface: 302.431	Negative charged surface: 189.843	Volume: 267.5
Hydrophobic surface: 381.028	Hydrophilic surface: 144.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.