MMsINC Database Search


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MMsINC code: MMs02846705

Type: Neutral
Formula: C₁₀H₁₀N₆O₃

SMILES:

O=C(Nc1cnc(nc1)-c1ncc([N+](=O)[O-])n1C)C

InChI:

InChI=1/C10H10N6O3/c1-6(17)14-7-3-11-9(12-4-7)10-13-5-8(15(10)2)16(18)19/h3-5H,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5834 kcal/mol

Physical Properties
Molecular Weight: 262.229 g/mol	logS: -3.04185	SlogP: 1.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0116409	Sterimol/B1: 2.5083	Sterimol/B2: 2.54768	Sterimol/B3: 3.79658
Sterimol/B4: 4.07989	Sterimol/L: 16.1686

Surface and Volume Properties
Accessible surface: 462.175	Positive charged surface: 303.045	Negative charged surface: 159.13	Volume: 223.75
Hydrophobic surface: 294.305	Hydrophilic surface: 167.87

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.