MMsINC Database Search


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MMsINC code: MMs00019372

Type: Ionized
Formula: C₉H₉N₄O₄-

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)[O-])C

InChI:

InChI=1/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.5975 kcal/mol

Physical Properties
Molecular Weight: 237.195 g/mol	logS: -0.94462	SlogP: -1.4588	Reactive groups: 0

Topological Properties
Globularity: 0.0468645	Sterimol/B1: 2.03058	Sterimol/B2: 2.79173	Sterimol/B3: 3.4045
Sterimol/B4: 7.31347	Sterimol/L: 12.1291

Surface and Volume Properties
Accessible surface: 406.108	Positive charged surface: 265.941	Negative charged surface: 140.167	Volume: 197.125
Hydrophobic surface: 221.017	Hydrophilic surface: 185.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00019371
ALFAAESAR-ZINC00057633