MMsINC Database Search


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MMsINC code: MMs00802508

Type: Neutral
Formula: C₁₅H₁₉N₅O₂S

SMILES:

S(c1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-])c1nccn1C

InChI:

InChI=1/C15H19N5O2S/c1-17-7-9-19(10-8-17)12-3-4-13(20(21)22)14(11-12)23-15-16-5-6-18(15)2/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.412 kcal/mol

Physical Properties
Molecular Weight: 333.416 g/mol	logS: -4.09448	SlogP: 2.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0790275	Sterimol/B1: 2.2445	Sterimol/B2: 2.80233	Sterimol/B3: 5.45127
Sterimol/B4: 7.27319	Sterimol/L: 16.2508

Surface and Volume Properties
Accessible surface: 567.132	Positive charged surface: 415.431	Negative charged surface: 151.701	Volume: 304.75
Hydrophobic surface: 458.885	Hydrophilic surface: 108.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00802509
CHEMBRIDGE-ZINC04846002