MMsINC Database Search


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MMsINC code: MMs02171649

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

s1c2ncccc2nc1NCCCC

InChI:

InChI=1/C10H13N3S/c1-2-3-6-12-10-13-8-5-4-7-11-9(8)14-10/h4-5,7H,2-3,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2203 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -3.01875	SlogP: 2.9033	Reactive groups: 0

Topological Properties
Globularity: 0.0147884	Sterimol/B1: 2.3754	Sterimol/B2: 2.37646	Sterimol/B3: 3.58082
Sterimol/B4: 3.70032	Sterimol/L: 15.6212

Surface and Volume Properties
Accessible surface: 433.378	Positive charged surface: 293.554	Negative charged surface: 139.824	Volume: 202.875
Hydrophobic surface: 325.273	Hydrophilic surface: 108.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.