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MMsINC code: MMs00629773

Type: Neutral
Formula: C₁₇H₁₇N₆S+

SMILES:

S=C(Nc1ccccc1)NC(=[NH2+])Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C17H16N6S/c1-11-13-9-5-6-10-14(13)21-16(19-11)22-15(18)23-17(24)20-12-7-3-2-4-8-12/h2-10H,1H3,(H4,18,19,20,21,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-59.8951 kcal/mol

Physical Properties
Molecular Weight: 337.431 g/mol	logS: -6.55658	SlogP: 1.45182	Reactive groups: 0

Topological Properties
Globularity: 0.0077049	Sterimol/B1: 2.36604	Sterimol/B2: 2.4171	Sterimol/B3: 2.96116
Sterimol/B4: 7.61837	Sterimol/L: 19.8058

Surface and Volume Properties
Accessible surface: 599.39	Positive charged surface: 342.341	Negative charged surface: 251.819	Volume: 319.875
Hydrophobic surface: 421.053	Hydrophilic surface: 178.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs00629774
CHEMBRIDGE-ZINC00477701