MMsINC Database Search


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MMsINC code: MMs02870137

Type: Neutral
Formula: C₉H₁₁N₇O₂S

SMILES:

S=C(N\N=C\c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O)N

InChI:

InChI=1/C9H11N7O2S/c1-15-6-5(7(17)16(2)9(15)18)12-4(13-6)3-11-14-8(10)19/h3H,1-2H3,(H,12,13)(H3,10,14,19)/b11-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.16663 kcal/mol

Physical Properties
Molecular Weight: 281.3 g/mol	logS: -1.81222	SlogP: -0.7814	Reactive groups: 0

Topological Properties
Globularity: 0.00768824	Sterimol/B1: 2.08571	Sterimol/B2: 2.37489	Sterimol/B3: 2.51313
Sterimol/B4: 6.91639	Sterimol/L: 16.5078

Surface and Volume Properties
Accessible surface: 486.64	Positive charged surface: 328.369	Negative charged surface: 158.272	Volume: 235.125
Hydrophobic surface: 180.268	Hydrophilic surface: 306.372

Pharmacophoric Properties
Hydrogen bond donors: 4	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.