MMsINC Database Search


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MMsINC code: MMs01737869

Type: Ionized
Formula: C₈H₇N₄O₄-

SMILES:

O=C1N(C)C(=O)Nc2ncn(c12)CC(=O)[O-]

InChI:

InChI=1/C8H8N4O4/c1-11-7(15)5-6(10-8(11)16)9-3-12(5)2-4(13)14/h3H,2H2,1H3,(H,10,16)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.3433 kcal/mol

Physical Properties
Molecular Weight: 223.168 g/mol	logS: -1.05061	SlogP: -1.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0507678	Sterimol/B1: 2.4486	Sterimol/B2: 2.93242	Sterimol/B3: 3.56116
Sterimol/B4: 5.5475	Sterimol/L: 12.111

Surface and Volume Properties
Accessible surface: 379.14	Positive charged surface: 221.84	Negative charged surface: 157.3	Volume: 178
Hydrophobic surface: 146.177	Hydrophilic surface: 232.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01737868
IBS-ZINC00489479