MMsINC Database Search


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MMsINC code: MMs00766311

Type: Neutral
Formula: C₁₅H₁₄N₄O₄

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H14N4O4/c1-10(11-4-6-13(7-5-11)19(21)22)15(20)23-18-14(16)12-3-2-8-17-9-12/h2-10H,1H3,(H2,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.659 kcal/mol

Physical Properties
Molecular Weight: 314.301 g/mol	logS: -3.72356	SlogP: 1.957	Reactive groups: 0

Topological Properties
Globularity: 0.0424832	Sterimol/B1: 2.13849	Sterimol/B2: 2.3929	Sterimol/B3: 4.55751
Sterimol/B4: 6.66821	Sterimol/L: 17.9866

Surface and Volume Properties
Accessible surface: 549.768	Positive charged surface: 314.095	Negative charged surface: 235.673	Volume: 278
Hydrophobic surface: 339.723	Hydrophilic surface: 210.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.