MMsINC Database Search


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MMsINC code: MMs00779245

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O=C(Nc1ccc(cc1)C)c1cc([N+](=O)[O-])c(NCCN)cc1

InChI:

InChI=1/C16H18N4O3/c1-11-2-5-13(6-3-11)19-16(21)12-4-7-14(18-9-8-17)15(10-12)20(22)23/h2-7,10,18H,8-9,17H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.315 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -4.10684	SlogP: 2.52612	Reactive groups: 0

Topological Properties
Globularity: 0.0147124	Sterimol/B1: 2.61354	Sterimol/B2: 3.16216	Sterimol/B3: 3.64383
Sterimol/B4: 5.89992	Sterimol/L: 19.1647

Surface and Volume Properties
Accessible surface: 576.94	Positive charged surface: 336.777	Negative charged surface: 240.162	Volume: 293.875
Hydrophobic surface: 387.302	Hydrophilic surface: 189.638

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00779246
CHEMBRIDGE-ZINC04706824