MMsINC Database Search


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MMsINC code: MMs00102945

Type: Neutral
Formula: C₉H₁₀N₄O₄

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(OC)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.5124 kcal/mol

Physical Properties
Molecular Weight: 238.203 g/mol	logS: -1.20249	SlogP: -0.3779	Reactive groups: 1

Topological Properties
Globularity: 0.0882151	Sterimol/B1: 2.57436	Sterimol/B2: 3.80611	Sterimol/B3: 4.13907
Sterimol/B4: 5.02133	Sterimol/L: 13.6517

Surface and Volume Properties
Accessible surface: 423.007	Positive charged surface: 321.392	Negative charged surface: 101.615	Volume: 200.25
Hydrophobic surface: 250.441	Hydrophilic surface: 172.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.