MMsINC Database Search


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MMsINC code: MMs02656501

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(C)c([n+]([O-])c12)C)C

InChI:

InChI=1/C10H12N4O3/c1-5-6(2)14(17)7-8(11-5)12(3)10(16)13(4)9(7)15/h1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9075 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -0.63389	SlogP: -0.02636	Reactive groups: 0

Topological Properties
Globularity: 0.0274078	Sterimol/B1: 2.51221	Sterimol/B2: 2.51392	Sterimol/B3: 3.44766
Sterimol/B4: 5.98717	Sterimol/L: 11.8673

Surface and Volume Properties
Accessible surface: 417.687	Positive charged surface: 297.511	Negative charged surface: 120.175	Volume: 210
Hydrophobic surface: 309.11	Hydrophilic surface: 108.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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.