MMsINC Database Search


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MMsINC code: MMs00563568

Type: Neutral
Formula: C₁₄H₁₉N₄S+

SMILES:

S=C(Nc1cccc(C)c1C)NCCc1[nH]c[nH+]c1

InChI:

InChI=1/C14H18N4S/c1-10-4-3-5-13(11(10)2)18-14(19)16-7-6-12-8-15-9-17-12/h3-5,8-9H,6-7H2,1-2H3,(H,15,17)(H2,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3123 kcal/mol

Physical Properties
Molecular Weight: 275.4 g/mol	logS: -3.84134	SlogP: 1.97471	Reactive groups: 0

Topological Properties
Globularity: 0.0286085	Sterimol/B1: 2.96662	Sterimol/B2: 3.10691	Sterimol/B3: 4.16397
Sterimol/B4: 5.77825	Sterimol/L: 17.6657

Surface and Volume Properties
Accessible surface: 551.384	Positive charged surface: 398.596	Negative charged surface: 152.787	Volume: 281
Hydrophobic surface: 357.335	Hydrophilic surface: 194.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00563569
CHEMBLOCK-ZINC04623204