MMsINC Database Search


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MMsINC code: MMs01005602

Type: Ionized
Formula: C₉H₅N₄O₃S-

SMILES:

s1ccnc1NC(=O)c1nccnc1C(=O)[O-]

InChI:

InChI=1/C9H6N4O3S/c14-7(13-9-12-3-4-17-9)5-6(8(15)16)11-2-1-10-5/h1-4H,(H,15,16)(H,12,13,14)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4534 kcal/mol

Physical Properties
Molecular Weight: 249.23 g/mol	logS: -0.84565	SlogP: -0.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0160626	Sterimol/B1: 2.39608	Sterimol/B2: 2.56492	Sterimol/B3: 3.31314
Sterimol/B4: 6.75763	Sterimol/L: 13.3004

Surface and Volume Properties
Accessible surface: 418.031	Positive charged surface: 229.934	Negative charged surface: 188.097	Volume: 196.5
Hydrophobic surface: 236.369	Hydrophilic surface: 181.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01005601
CHEMDIV-ZINC06737372