MMsINC Database Search


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MMsINC code: MMs02083482

Type: Neutral
Formula: C₁₆H₁₄N₆O₂

SMILES:

O=[N+]([O-])c1cn(nc1)-c1nc(cc(n1)N1CCc2c1cccc2)C

InChI:

InChI=1/C16H14N6O2/c1-11-8-15(20-7-6-12-4-2-3-5-14(12)20)19-16(18-11)21-10-13(9-17-21)22(23)24/h2-5,8-10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5517 kcal/mol

Physical Properties
Molecular Weight: 322.328 g/mol	logS: -4.39341	SlogP: 2.57309	Reactive groups: 0

Topological Properties
Globularity: 0.0112549	Sterimol/B1: 2.10915	Sterimol/B2: 2.52302	Sterimol/B3: 2.63052
Sterimol/B4: 9.65492	Sterimol/L: 15.6103

Surface and Volume Properties
Accessible surface: 555.626	Positive charged surface: 323.156	Negative charged surface: 232.47	Volume: 291.125
Hydrophobic surface: 407.852	Hydrophilic surface: 147.774

Pharmacophoric Properties
Hydrogen bond donors: 0	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.