MMsINC Database Search


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MMsINC code: MMs02383806

Type: Neutral
Formula: C₁₅H₁₅N₇O₂S

SMILES:

S=C(N\N=C\CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(cc12)C)N

InChI:

InChI=1/C15H15N7O2S/c1-7-5-9-10(6-8(7)2)22(4-3-17-21-14(16)25)12-11(18-9)13(23)20-15(24)19-12/h3,5-6H,4H2,1-2H3,(H3,16,21,25)(H,20,23,24)/b17-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9763 kcal/mol

Physical Properties
Molecular Weight: 357.398 g/mol	logS: -5.10527	SlogP: 0.66324	Reactive groups: 0

Topological Properties
Globularity: 0.0650691	Sterimol/B1: 3.9073	Sterimol/B2: 3.98386	Sterimol/B3: 5.25233
Sterimol/B4: 7.14841	Sterimol/L: 15.2481

Surface and Volume Properties
Accessible surface: 586.82	Positive charged surface: 333.359	Negative charged surface: 253.46	Volume: 308.5
Hydrophobic surface: 236.046	Hydrophilic surface: 350.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.