MMsINC Database Search


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MMsINC code: MMs00110915

Type: Neutral
Formula: C₁₅H₁₃N₅O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)Cn1nnc2c1cccc2

InChI:

InChI=1/C15H13N5O3/c1-10-6-7-11(20(22)23)8-13(10)16-15(21)9-19-14-5-3-2-4-12(14)17-18-19/h2-8H,9H2,1H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7841 kcal/mol

Physical Properties
Molecular Weight: 311.301 g/mol	logS: -3.9978	SlogP: 2.55302	Reactive groups: 0

Topological Properties
Globularity: 0.0980923	Sterimol/B1: 1.969	Sterimol/B2: 3.88716	Sterimol/B3: 4.39685
Sterimol/B4: 8.20032	Sterimol/L: 14.6033

Surface and Volume Properties
Accessible surface: 533.966	Positive charged surface: 252.18	Negative charged surface: 281.786	Volume: 275.5
Hydrophobic surface: 365.892	Hydrophilic surface: 168.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.