MMsINC Database Search


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MMsINC code: MMs01727141

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(c2c(cc([N+](=O)[O-])cc2)C(=NC1)c1ccccc1)C

InChI:

InChI=1/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.531 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.58763	SlogP: 2.4086	Reactive groups: 0

Topological Properties
Globularity: 0.168423	Sterimol/B1: 2.21163	Sterimol/B2: 3.81476	Sterimol/B3: 5.21409
Sterimol/B4: 8.02211	Sterimol/L: 12.6845

Surface and Volume Properties
Accessible surface: 492.015	Positive charged surface: 268.317	Negative charged surface: 223.698	Volume: 264.625
Hydrophobic surface: 363.966	Hydrophilic surface: 128.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.