MMsINC Database Search


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MMsINC code: MMs02714171

Type: Neutral
Formula: C₁₀H₁₅N₃S

SMILES:

S=C(NCCc1ccncc1)NCC

InChI:

InChI=1/C10H15N3S/c1-2-12-10(14)13-8-5-9-3-6-11-7-4-9/h3-4,6-7H,2,5,8H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2325 kcal/mol

Physical Properties
Molecular Weight: 209.317 g/mol	logS: -1.71941	SlogP: 1.10807	Reactive groups: 1

Topological Properties
Globularity: 0.054633	Sterimol/B1: 2.93441	Sterimol/B2: 3.62168	Sterimol/B3: 3.62299
Sterimol/B4: 4.54816	Sterimol/L: 15.2692

Surface and Volume Properties
Accessible surface: 449.441	Positive charged surface: 319.161	Negative charged surface: 130.28	Volume: 212.625
Hydrophobic surface: 313.152	Hydrophilic surface: 136.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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.