MMsINC Database Search


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MMsINC code: MMs02083474

Type: Neutral
Formula: C₁₅H₁₄N₆O₂

SMILES:

O=[N+]([O-])c1cn(nc1)-c1nc(cc(n1)NCc1ccccc1)C

InChI:

InChI=1/C15H14N6O2/c1-11-7-14(16-8-12-5-3-2-4-6-12)19-15(18-11)20-10-13(9-17-20)21(22)23/h2-7,9-10H,8H2,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8632 kcal/mol

Physical Properties
Molecular Weight: 310.317 g/mol	logS: -4.02263	SlogP: 2.75742	Reactive groups: 0

Topological Properties
Globularity: 0.0418139	Sterimol/B1: 2.0035	Sterimol/B2: 3.615	Sterimol/B3: 3.61967
Sterimol/B4: 8.93044	Sterimol/L: 17.8034

Surface and Volume Properties
Accessible surface: 567.759	Positive charged surface: 316.331	Negative charged surface: 251.429	Volume: 283.75
Hydrophobic surface: 389.217	Hydrophilic surface: 178.542

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.