MMsINC Database Search


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MMsINC code: MMs00062492

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

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

InChI:

InChI=1/C10H12N4O4/c1-3-18-6(15)4-14-5-11-8-7(14)9(16)12-10(17)13(8)2/h5H,3-4H2,1-2H3,(H,12,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.7725 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -1.5297	SlogP: 0.0122	Reactive groups: 1

Topological Properties
Globularity: 0.064056	Sterimol/B1: 3.03512	Sterimol/B2: 3.80169	Sterimol/B3: 3.91254
Sterimol/B4: 5.02377	Sterimol/L: 14.7151

Surface and Volume Properties
Accessible surface: 452.485	Positive charged surface: 331.299	Negative charged surface: 121.185	Volume: 216.75
Hydrophobic surface: 263.014	Hydrophilic surface: 189.471

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.